(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride

C18H28BrClN2O2 — CID 119738820

IUPAC(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC1(c2cccc(Br)c2)CCOCC1.Cl
InChIInChI=1S/C18H27BrN2O2.ClH/c1-13(2)10-16(20)17(22)21-12-18(6-8-23-9-7-18)14-4-3-5-15(19)11-14;/h3-5,11,13,16H,6-10,12,20H2,1-2H3,(H,21,22);1H/t16-;/m0./s1
InChIKeyUZYJYVXAAUMPFH-NTISSMGPSA-N
MW419.79 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride (PubChem CID 119738820) has the molecular formula C18H28BrClN2O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
PubChem CID119738820
Molecular FormulaC18H28BrClN2O2
Molecular Weight419.79 g/mol
Exact Mass418.10
IUPAC Name(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC1(c2cccc(Br)c2)CCOCC1.Cl
InChIInChI=1S/C18H27BrN2O2.ClH/c1-13(2)10-16(20)17(22)21-12-18(6-8-23-9-7-18)14-4-3-5-15(19)11-14;/h3-5,11,13,16H,6-10,12,20H2,1-2H3,(H,21,22);1H/t16-;/m0./s1
InChIKeyUZYJYVXAAUMPFH-NTISSMGPSA-N
XLogP3.41
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119738802
(2R)-2-amino-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303940
(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
CID 119325122
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-phenylacetamide
CID 119325130
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 55888742
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride (CID 119738820) is (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NCC1(c2cccc(Br)c2)CCOCC1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride?
The InChIKey is UZYJYVXAAUMPFH-NTISSMGPSA-N. The full InChI is InChI=1S/C18H27BrN2O2.ClH/c1-13(2)10-16(20)17(22)21-12-18(6-8-23-9-7-18)14-4-3-5-15(19)11-14;/h3-5,11,13,16H,6-10,12,20H2,1-2H3,(H,21,22);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride has a molecular weight of 419.79 g/mol, XLogP of 3.41, 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-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119738820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).