(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide

C15H23BrN2O2 — CID 61178461

IUPAC(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide
SMILESCOc1ccc(C(C)NC(=O)[C@@H](N)CC(C)C)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-9(2)7-13(17)15(19)18-10(3)11-5-6-14(20-4)12(16)8-11/h5-6,8-10,13H,7,17H2,1-4H3,(H,18,19)/t10?,13-/m0/s1
InChIKeyIBWUXWFZCNUWQY-HQVZTVAUSA-N
MW343.27 g/mol
LogP3.01
Rot. Bonds6

About (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide

(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide (PubChem CID 61178461) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide
PubChem CID61178461
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide
SMILESCOc1ccc(C(C)NC(=O)[C@@H](N)CC(C)C)cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-9(2)7-13(17)15(19)18-10(3)11-5-6-14(20-4)12(16)8-11/h5-6,8-10,13H,7,17H2,1-4H3,(H,18,19)/t10?,13-/m0/s1
InChIKeyIBWUXWFZCNUWQY-HQVZTVAUSA-N
XLogP3.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylpentanamide
CID 61167349
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119273672
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentanamide
CID 43713410
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
(2S)-2-amino-N-[1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61179411
(2R)-2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 93359650
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide (CID 61178461) is (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide is COc1ccc(C(C)NC(=O)[C@@H](N)CC(C)C)cc1Br.
What is the InChIKey of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide?
The InChIKey is IBWUXWFZCNUWQY-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-9(2)7-13(17)15(19)18-10(3)11-5-6-14(20-4)12(16)8-11/h5-6,8-10,13H,7,17H2,1-4H3,(H,18,19)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide?
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide has a molecular weight of 343.27 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide is sourced from PubChem (CID 61178461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).