3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide

C14H20BrClN2O — CID 66160355

IUPAC3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H20BrClN2O/c1-3-10(2)18-14(19)6-7-17-9-11-8-12(16)4-5-13(11)15/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyKCHACZRYXIMYQH-UHFFFAOYSA-N
MW347.68 g/mol
LogP3.50
Rot. Bonds7

About 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide

3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide (PubChem CID 66160355) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
PubChem CID66160355
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H20BrClN2O/c1-3-10(2)18-14(19)6-7-17-9-11-8-12(16)4-5-13(11)15/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyKCHACZRYXIMYQH-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide (CID 66160355) is 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNCc1cc(Cl)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
The InChIKey is KCHACZRYXIMYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O/c1-3-10(2)18-14(19)6-7-17-9-11-8-12(16)4-5-13(11)15/h4-5,8,10,17H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide?
3-[(2-bromo-5-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-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 66160355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).