Chemical ID: 4187263

c1cc(ccc1C(=O)NCCCN2CCCC2)Br
Chemical ID:
4187263
Name [?]:
4-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILES [?]:
c1cc(ccc1C(=O)NCCCN2CCCC2)Br
InChi [?]:
InChI=1/C14H19BrN2O/c15-13-6-4-12(5-7-13)14(18)16-8-3-11-17-9-1-2-10-17/h4-7H,1-3,8-11H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:15,16,11,1,5,2,4,10,14,17,12,6,3,7,18,9,13,8/E:(1,2)(4,5)(6,7)(9,10)/rA:18nCCCCCCCONCCCNCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s14;s15;s13s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H19BrN2O
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:10.0155
Area:480.995
Solvation:-2.00938
Coulombic:-27.8246
Bond Count [?]
All:19
Single:15
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:311.218
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.94
LogP (Chemaxon):2.09

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue