(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride

C16H27ClN2O — CID 119716665

IUPAC(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCc1ccc(C(C)NC(=O)[C@@H](N)C(C)(C)C)c(C)c1.Cl
InChIInChI=1S/C16H26N2O.ClH/c1-10-7-8-13(11(2)9-10)12(3)18-15(19)14(17)16(4,5)6;/h7-9,12,14H,17H2,1-6H3,(H,18,19);1H/t12?,14-;/m1./s1
InChIKeyCBUFZBHNKGIINK-QQVJCTLCSA-N
MW298.86 g/mol
LogP3.28
Rot. Bonds3

About (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119716665) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119716665
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCc1ccc(C(C)NC(=O)[C@@H](N)C(C)(C)C)c(C)c1.Cl
InChIInChI=1S/C16H26N2O.ClH/c1-10-7-8-13(11(2)9-10)12(3)18-15(19)14(17)16(4,5)6;/h7-9,12,14H,17H2,1-6H3,(H,18,19);1H/t12?,14-;/m1./s1
InChIKeyCBUFZBHNKGIINK-QQVJCTLCSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 61146836
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
(2S)-2-amino-3,3-dimethyl-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 81356570
2-amino-N-[1-(2,4-dimethylphenyl)ethyl]butanediamide
CID 54862017
3-amino-N-[1-(2,4-dimethylphenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119716655
(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119789746
2-amino-N-[1-(2,4-dimethylphenyl)ethyl]hexanamide
CID 54862005
2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-4-methoxybutanamide
CID 62472493
2-amino-N-(2,4-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892717
(2S)-2-amino-N-(2,5-dimethylphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119669266
(2S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenoxy)propanamide
CID 30398925
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]hydroxylamine
CID 130067534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride (CID 119716665) is (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride is Cc1ccc(C(C)NC(=O)[C@@H](N)C(C)(C)C)c(C)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is CBUFZBHNKGIINK-QQVJCTLCSA-N. The full InChI is InChI=1S/C16H26N2O.ClH/c1-10-7-8-13(11(2)9-10)12(3)18-15(19)14(17)16(4,5)6;/h7-9,12,14H,17H2,1-6H3,(H,18,19);1H/t12?,14-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 298.86 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2,4-dimethylphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119716665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).