3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide

C14H20BrClN2O — CID 83236196

IUPAC3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H20BrClN2O/c1-3-10(2)18-14(19)6-7-17-9-11-4-5-13(16)12(15)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyMVUCCFOAPROQHM-UHFFFAOYSA-N
MW347.68 g/mol
LogP3.50
Rot. Bonds7

About 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide

3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide (PubChem CID 83236196) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
PubChem CID83236196
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H20BrClN2O/c1-3-10(2)18-14(19)6-7-17-9-11-4-5-13(16)12(15)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyMVUCCFOAPROQHM-UHFFFAOYSA-N
XLogP3.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629
3-[(4-bromo-3-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 60957093
3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 66160355
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
N-butan-2-yl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 60956727
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide (CID 83236196) is 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
The InChIKey is MVUCCFOAPROQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O/c1-3-10(2)18-14(19)6-7-17-9-11-4-5-13(16)12(15)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide has a molecular weight of 347.68 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 83236196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).