(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide

C14H21BrN2O — CID 119781006

IUPAC(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide
SMILESCc1cc(Br)ccc1CNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H21BrN2O/c1-9(2)6-13(16)14(18)17-8-11-4-5-12(15)7-10(11)3/h4-5,7,9,13H,6,8,16H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyTVPUHXMJNHYQQE-ZDUSSCGKSA-N
MW313.24 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide

(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide (PubChem CID 119781006) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide
PubChem CID119781006
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide
SMILESCc1cc(Br)ccc1CNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H21BrN2O/c1-9(2)6-13(16)14(18)17-8-11-4-5-12(15)7-10(11)3/h4-5,7,9,13H,6,8,16H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyTVPUHXMJNHYQQE-ZDUSSCGKSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119781005
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119322092
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
(2S)-2-amino-4-methyl-N-[(4-methyl-2-methylsulfanylphenyl)methyl]pentanamide
CID 119811710
(2R)-2-amino-4-methyl-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 104941409
(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
CID 119764254
2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
(2R)-2-amino-4-methyl-N-[(4-methylthiophen-3-yl)methyl]pentanamide
CID 104903741
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propanamide
CID 103992341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide (CID 119781006) is (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide is Cc1cc(Br)ccc1CNC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide?
The InChIKey is TVPUHXMJNHYQQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-9(2)6-13(16)14(18)17-8-11-4-5-12(15)7-10(11)3/h4-5,7,9,13H,6,8,16H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide?
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide has a molecular weight of 313.24 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 119781006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).