2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide

C16H25BrN2O — CID 115556733

IUPAC2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
SMILESCc1ccc(CNC(CC(C)C)C(=O)N(C)C)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-11(2)8-15(16(20)19(4)5)18-10-13-7-6-12(3)9-14(13)17/h6-7,9,11,15,18H,8,10H2,1-5H3
InChIKeyKDQWQAHZYSGASA-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.35
Rot. Bonds6

About 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide

2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide (PubChem CID 115556733) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
PubChem CID115556733
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
SMILESCc1ccc(CNC(CC(C)C)C(=O)N(C)C)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-11(2)8-15(16(20)19(4)5)18-10-13-7-6-12(3)9-14(13)17/h6-7,9,11,15,18H,8,10H2,1-5H3
InChIKeyKDQWQAHZYSGASA-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
CID 120511341
2-[(4-bromo-3-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 66473597
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811
2-[(2-bromo-4-methylphenyl)methylamino]-N-ethylpropanamide
CID 115556585
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
2-[1-(2-hydroxy-5-methylphenyl)ethylamino]-N,N,4-trimethylpentanamide
CID 43675117
2-[(5-bromothiophen-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 43675102
2-[(2-chloro-4-methylphenyl)methylamino]-N,N-dimethylpropanamide
CID 106862474
2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 115596001
2-[(2-ethoxyphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 43674958

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide (CID 115556733) is 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide is Cc1ccc(CNC(CC(C)C)C(=O)N(C)C)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide?
The InChIKey is KDQWQAHZYSGASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-11(2)8-15(16(20)19(4)5)18-10-13-7-6-12(3)9-14(13)17/h6-7,9,11,15,18H,8,10H2,1-5H3.
What are the key properties of 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide?
2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide has a molecular weight of 341.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide is sourced from PubChem (CID 115556733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).