4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline

C17H16BrClN2 — CID 107618887

IUPAC4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline
SMILESCc1c(CNc2ccc(Br)c(Cl)c2)n(C)c2ccccc12
InChIInChI=1S/C17H16BrClN2/c1-11-13-5-3-4-6-16(13)21(2)17(11)10-20-12-7-8-14(18)15(19)9-12/h3-9,20H,10H2,1-2H3
InChIKeyWPHDTJDWXBEQDA-UHFFFAOYSA-N
MW363.69 g/mol
LogP5.51
Rot. Bonds3

About 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline

4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline (PubChem CID 107618887) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline
PubChem CID107618887
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline
SMILESCc1c(CNc2ccc(Br)c(Cl)c2)n(C)c2ccccc12
InChIInChI=1S/C17H16BrClN2/c1-11-13-5-3-4-6-16(13)21(2)17(11)10-20-12-7-8-14(18)15(19)9-12/h3-9,20H,10H2,1-2H3
InChIKeyWPHDTJDWXBEQDA-UHFFFAOYSA-N
XLogP5.51
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.69
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1,3-dimethylindol-2-yl)methyl]pyridin-4-amine
CID 107236049
2-bromo-N-[(1,3-dimethylindol-2-yl)methyl]-5-fluoroaniline
CID 107633360
N-[(1,3-dimethylindol-2-yl)methyl]-4-methylsulfanylaniline
CID 107234573
1-(4-bromophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107234683
1-(3-bromophenyl)-N-[(1,3-dimethylindol-2-yl)methyl]methanamine
CID 107235482
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
CID 107619896
N-[(1,3-dimethylindol-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 107236351
4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 107618736
4-bromo-3-chloro-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 107619022
4-bromo-3-chloro-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 107619336
N-[(1,3-dimethylindol-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 107234763

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline (CID 107618887) is 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline is Cc1c(CNc2ccc(Br)c(Cl)c2)n(C)c2ccccc12.
What is the InChIKey of 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline?
The InChIKey is WPHDTJDWXBEQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-11-13-5-3-4-6-16(13)21(2)17(11)10-20-12-7-8-14(18)15(19)9-12/h3-9,20H,10H2,1-2H3.
What are the key properties of 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline?
4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline has a molecular weight of 363.69 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(1,3-dimethylindol-2-yl)methyl]aniline is sourced from PubChem (CID 107618887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).