Chemical ID: 4473578

CCCOc1ccc(cc1)CNc2ccc(cc2)Br
Chemical ID:
4473578
Name [?]:
4-bromo-N-[(4-propoxyphenyl)methyl]aniline
SMILES [?]:
CCCOc1ccc(cc1)CNc2ccc(cc2)Br
InChi [?]:
InChI=1/C16H18BrNO/c1-2-11-19-16-9-3-13(4-10-16)12-18-15-7-5-14(17)6-8-15/h3-10,18H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,9,15,17,14,18,6,10,3,11,8,16,13,5,19,12,4/E:(3,4)(5,6)(7,8)(9,10)/rA:19nCCCOCCCCCCCNCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H18BrNO
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:10.0907
Area:498.23
Solvation:-2.36503
Coulombic:-21.7218
Bond Count [?]
All:20
Single:14
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:320.224
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.87
LogP (Chemaxon):4.75

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Descriptor Annotations

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