N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide

C13H16BrClN2O — CID 115598225

IUPACN-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCNCc1ccc(Br)cc1Cl)C1CC1
InChIInChI=1S/C13H16BrClN2O/c14-11-4-3-10(12(15)7-11)8-16-5-6-17-13(18)9-1-2-9/h3-4,7,9,16H,1-2,5-6,8H2,(H,17,18)
InChIKeyVQAMHAFGUZHSMF-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.72
Rot. Bonds6

About N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide

N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide (PubChem CID 115598225) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
PubChem CID115598225
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC NameN-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCNCc1ccc(Br)cc1Cl)C1CC1
InChIInChI=1S/C13H16BrClN2O/c14-11-4-3-10(12(15)7-11)8-16-5-6-17-13(18)9-1-2-9/h3-4,7,9,16H,1-2,5-6,8H2,(H,17,18)
InChIKeyVQAMHAFGUZHSMF-UHFFFAOYSA-N
XLogP2.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.72
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

4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
N-[2-[(2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 113218812
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
CID 119753669
2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976837
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
N-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115572147
N-[2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 47112268
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
N-[2-[(6-bromo-2H-chromen-3-yl)methylamino]ethyl]cyclopropanecarboxamide
CID 119107768
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
1-(4-bromobenzoyl)-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 1004020
1-[(4-bromo-2-chlorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110908184

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide (CID 115598225) is N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide is O=C(NCCNCc1ccc(Br)cc1Cl)C1CC1.
What is the InChIKey of N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide?
The InChIKey is VQAMHAFGUZHSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-11-4-3-10(12(15)7-11)8-16-5-6-17-13(18)9-1-2-9/h3-4,7,9,16H,1-2,5-6,8H2,(H,17,18).
What are the key properties of N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide?
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide has a molecular weight of 331.64 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 115598225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).