(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride

C12H18BrClN2O — CID 119670393

IUPAC(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(Br)c1.Cl
InChIInChI=1S/C12H17BrN2O.ClH/c1-12(2,3)10(14)11(16)15-9-6-4-5-8(13)7-9;/h4-7,10H,14H2,1-3H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyCELUWYPYINJOMC-HNCPQSOCSA-N
MW321.65 g/mol
LogP3.18
Rot. Bonds2

About (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119670393) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
PubChem CID119670393
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(Br)c1.Cl
InChIInChI=1S/C12H17BrN2O.ClH/c1-12(2,3)10(14)11(16)15-9-6-4-5-8(13)7-9;/h4-7,10H,14H2,1-3H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyCELUWYPYINJOMC-HNCPQSOCSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
2-amino-N-[3-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76888107
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
(2S)-2-amino-3,3-dimethyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119686872
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119671133
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119714323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride (CID 119670393) is (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)Nc1cccc(Br)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is CELUWYPYINJOMC-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17BrN2O.ClH/c1-12(2,3)10(14)11(16)15-9-6-4-5-8(13)7-9;/h4-7,10H,14H2,1-3H3,(H,15,16);1H/t10-;/m1./s1.
What are the key properties of (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 321.65 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119670393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).