4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline

C17H20BrClN2 — CID 63533154

IUPAC4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1ccccc1Cl)N(C)c1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C17H20BrClN2/c1-11(20)13-8-9-17(15(18)10-13)21(3)12(2)14-6-4-5-7-16(14)19/h4-12H,20H2,1-3H3/t11-,12?/m0/s1
InChIKeyNUOCRNIUWDJXNS-PXYINDEMSA-N
MW367.72 g/mol
LogP5.32
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline

4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline (PubChem CID 63533154) has the molecular formula C17H20BrClN2 and a molecular weight of 367.72 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
PubChem CID63533154
Molecular FormulaC17H20BrClN2
Molecular Weight367.72 g/mol
Exact Mass366.05
IUPAC Name4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1ccccc1Cl)N(C)c1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C17H20BrClN2/c1-11(20)13-8-9-17(15(18)10-13)21(3)12(2)14-6-4-5-7-16(14)19/h4-12H,20H2,1-3H3/t11-,12?/m0/s1
InChIKeyNUOCRNIUWDJXNS-PXYINDEMSA-N
XLogP5.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.72
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline (CID 63533154) is 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline is CC(c1ccccc1Cl)N(C)c1ccc([C@H](C)N)cc1Br.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline?
The InChIKey is NUOCRNIUWDJXNS-PXYINDEMSA-N. The full InChI is InChI=1S/C17H20BrClN2/c1-11(20)13-8-9-17(15(18)10-13)21(3)12(2)14-6-4-5-7-16(14)19/h4-12H,20H2,1-3H3/t11-,12?/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline?
4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline has a molecular weight of 367.72 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline is sourced from PubChem (CID 63533154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).