N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine

C15H19BrClN — CID 107998718

IUPACN-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H19BrClN/c1-2-9-18-15(11-5-3-4-6-11)12-7-8-14(17)13(16)10-12/h5,7-8,10,15,18H,2-4,6,9H2,1H3
InChIKeyNRGXPYNVDXBWNR-UHFFFAOYSA-N
MW328.68 g/mol
LogP5.25
Rot. Bonds5

About N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine

N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine (PubChem CID 107998718) has the molecular formula C15H19BrClN and a molecular weight of 328.68 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
PubChem CID107998718
Molecular FormulaC15H19BrClN
Molecular Weight328.68 g/mol
Exact Mass327.04
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H19BrClN/c1-2-9-18-15(11-5-3-4-6-11)12-7-8-14(17)13(16)10-12/h5,7-8,10,15,18H,2-4,6,9H2,1H3
InChIKeyNRGXPYNVDXBWNR-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 103220292
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 81471848
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-5-fluorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 63505014
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[cyclopenten-1-yl(2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 62200506
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine (CID 107998718) is N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCC1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The InChIKey is NRGXPYNVDXBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN/c1-2-9-18-15(11-5-3-4-6-11)12-7-8-14(17)13(16)10-12/h5,7-8,10,15,18H,2-4,6,9H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine has a molecular weight of 328.68 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 107998718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).