Chemical ID: 7042805

CCC(CO)NCC(COc1ccccc1Br)O
Chemical ID:
7042805
Name [?]:
2-[3-(2-bromophenoxy)-2-hydroxy-propyl]aminobutan-1-ol
SMILES [?]:
CCC(CO)NCC(COc1ccccc1Br)O
InChi [?]:
InChI=1/C13H20BrNO3/c1-2-10(8-16)15-7-11(17)9-18-13-6-4-3-5-12(13)14/h3-6,10-11,15-17H,2,7-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,13,15,12,7,4,9,3,8,16,11,17,6,5,18,10/rA:18cCCCCONCCCOCCCCCCBrO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s8;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20BrNO3
All Atoms:38
Heavy Atoms:18
Chiral Atoms:2
ZAP Information [?]
Total:6.37532
Area:487.384
Solvation:-5.80929
Coulombic:-49.5879
Bond Count [?]
All:18
Single:15
Double:3
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:318.207
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:1.79
LogP (Chemaxon):2.27

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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