3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride

C18H22BrClN2O2 — CID 119694035

IUPAC3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride
SMILESCOc1ccc(C(C)NC(=O)C(CN)c2ccccc2)cc1Br.Cl
InChIInChI=1S/C18H21BrN2O2.ClH/c1-12(14-8-9-17(23-2)16(19)10-14)21-18(22)15(11-20)13-6-4-3-5-7-13;/h3-10,12,15H,11,20H2,1-2H3,(H,21,22);1H
InChIKeyYKRZICFDRZAAHI-UHFFFAOYSA-N
MW413.74 g/mol
LogP3.80
Rot. Bonds6

About 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride

3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride (PubChem CID 119694035) has the molecular formula C18H22BrClN2O2 and a molecular weight of 413.74 g/mol. Its IUPAC name is 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride
PubChem CID119694035
Molecular FormulaC18H22BrClN2O2
Molecular Weight413.74 g/mol
Exact Mass412.06
IUPAC Name3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride
SMILESCOc1ccc(C(C)NC(=O)C(CN)c2ccccc2)cc1Br.Cl
InChIInChI=1S/C18H21BrN2O2.ClH/c1-12(14-8-9-17(23-2)16(19)10-14)21-18(22)15(11-20)13-6-4-3-5-7-13;/h3-10,12,15H,11,20H2,1-2H3,(H,21,22);1H
InChIKeyYKRZICFDRZAAHI-UHFFFAOYSA-N
XLogP3.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119273672
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61178461
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentanamide
CID 43713410
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 8963040
3-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylpropanamide
CID 81347787
(2R)-3-amino-N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-phenylpropanamide
CID 124695556
(2S)-3-amino-N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-phenylpropanamide
CID 124689942

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride (CID 119694035) is 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride is COc1ccc(C(C)NC(=O)C(CN)c2ccccc2)cc1Br.Cl.
What is the InChIKey of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride?
The InChIKey is YKRZICFDRZAAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2.ClH/c1-12(14-8-9-17(23-2)16(19)10-14)21-18(22)15(11-20)13-6-4-3-5-7-13;/h3-10,12,15H,11,20H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride?
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride has a molecular weight of 413.74 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119694035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).