2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide

C15H22BrNO — CID 54867370

IUPAC2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide
SMILESCc1ccccc1CC(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C15H22BrNO/c1-10(2)14(16)15(18)17-12(4)9-13-8-6-5-7-11(13)3/h5-8,10,12,14H,9H2,1-4H3,(H,17,18)
InChIKeyZBHKYPCPWIWCDZ-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.46
Rot. Bonds5

About 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide

2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide (PubChem CID 54867370) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide
PubChem CID54867370
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide
SMILESCc1ccccc1CC(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C15H22BrNO/c1-10(2)14(16)15(18)17-12(4)9-13-8-6-5-7-11(13)3/h5-8,10,12,14H,9H2,1-4H3,(H,17,18)
InChIKeyZBHKYPCPWIWCDZ-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.46
H-Bond Donors ≤ 51
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-[1-(2-methylphenyl)propan-2-yl]butanamide
CID 62854671
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
2-(methylamino)-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 60927229
(2S)-2-amino-N-[1-(2-methylphenyl)propan-2-yl]-2-phenylacetamide
CID 104897382
3-(ethylamino)-2-methyl-N-[1-(2-methylphenyl)propan-2-yl]propanamide
CID 62851503
(2S)-2-amino-N-[1-(2-methylphenyl)propan-2-yl]butanamide;hydrochloride
CID 119297318
2-amino-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 60933669
2-methoxy-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 47062728
4-fluoro-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 47296505
(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54866883
2-ethoxy-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 61063462
5-bromo-N-[1-(2-methylphenyl)propan-2-yl]furan-2-carboxamide
CID 47296501

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide (CID 54867370) is 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide is Cc1ccccc1CC(C)NC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
The InChIKey is ZBHKYPCPWIWCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(2)14(16)15(18)17-12(4)9-13-8-6-5-7-11(13)3/h5-8,10,12,14H,9H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide has a molecular weight of 312.25 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide is sourced from PubChem (CID 54867370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).