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

C16H18BrClN2 — CID 63532832

IUPAC4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C16H18BrClN2/c1-11(19)13-5-8-16(15(17)9-13)20(2)10-12-3-6-14(18)7-4-12/h3-9,11H,10,19H2,1-2H3/t11-/m0/s1
InChIKeyDQSVAYJRPAPVLO-NSHDSACASA-N
MW353.69 g/mol
LogP4.76
Rot. Bonds4

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

4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline (PubChem CID 63532832) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
PubChem CID63532832
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC Name4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C16H18BrClN2/c1-11(19)13-5-8-16(15(17)9-13)20(2)10-12-3-6-14(18)7-4-12/h3-9,11H,10,19H2,1-2H3/t11-/m0/s1
InChIKeyDQSVAYJRPAPVLO-NSHDSACASA-N
XLogP4.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 62909906
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 78934605
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 55190467
4-[(1R)-1-aminoethyl]-N-[(4-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 63369395
4-[(1S)-1-aminoethyl]-N-[(4-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 78934897
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 78934602
4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline
CID 63532532
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934682
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058
4-[(1R)-1-aminoethyl]-2-chloro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63369536
4-[(1R)-1-aminoethyl]-N-benzyl-2-chloro-N-methylaniline
CID 63368307

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline (CID 63532832) is 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline is C[C@H](N)c1ccc(N(C)Cc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline?
The InChIKey is DQSVAYJRPAPVLO-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-11(19)13-5-8-16(15(17)9-13)20(2)10-12-3-6-14(18)7-4-12/h3-9,11H,10,19H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline?
4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline has a molecular weight of 353.69 g/mol, XLogP of 4.76, 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-[(4-chlorophenyl)methyl]-N-methylaniline is sourced from PubChem (CID 63532832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).