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Chemical ID: 4087983
Chemical ID:
4087983
Name [?]:
4-bromo-N-(1H-indol-3-ylmethyl)aniline
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)CNc3ccc(cc3)Br
InChi [?]:
InChI=1/C15H13BrN2/c16-12-5-7-13(8-6-12)17-9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,17-18H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,16,13,17,10,8,7,15,12,5,4,18,11,9/E:(5,6)(7,8)/rA:18nCCCCCCCCNCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65245 |
Area: | 446.413 |
Solvation: | -1.50788 |
Coulombic: | -24.7223 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.181 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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