2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide

C14H20BrNO — CID 43211718

IUPAC2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C)C(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H20BrNO/c1-10(2)13(15)14(17)16(4)9-12-7-5-11(3)6-8-12/h5-8,10,13H,9H2,1-4H3
InChIKeyTXZBMNJWKKRXTO-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.37
Rot. Bonds4

About 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide

2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 43211718) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
PubChem CID43211718
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C)C(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H20BrNO/c1-10(2)13(15)14(17)16(4)9-12-7-5-11(3)6-8-12/h5-8,10,13H,9H2,1-4H3
InChIKeyTXZBMNJWKKRXTO-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
4-[[(2-bromo-3-methylbutanoyl)-methylamino]methyl]benzamide
CID 54875292
3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide
CID 62726574
2-acetamido-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 18114298
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
(2S)-2-amino-N,3,3-trimethyl-N-[(4-methylphenyl)methyl]butanamide;hydrochloride
CID 119681885
2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 61426211
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methylphenoxy)propanamide
CID 78770345
2-(aminomethyl)-N,4,4-trimethyl-N-[(4-methylphenyl)methyl]pentanamide
CID 107471089
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 28576351

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide (CID 43211718) is 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C)C(=O)C(Br)C(C)C)cc1.
What is the InChIKey of 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is TXZBMNJWKKRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10(2)13(15)14(17)16(4)9-12-7-5-11(3)6-8-12/h5-8,10,13H,9H2,1-4H3.
What are the key properties of 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide?
2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 298.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 43211718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).