N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

C17H23BrClN — CID 107947128

IUPACN-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C17H23BrClN/c1-2-9-20-17(13-7-5-3-4-6-8-13)14-10-15(18)12-16(19)11-14/h7,10-12,17,20H,2-6,8-9H2,1H3
InChIKeySAQIAUIBPOMHEL-UHFFFAOYSA-N
MW356.74 g/mol
LogP6.03
Rot. Bonds5

About N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (PubChem CID 107947128) has the molecular formula C17H23BrClN and a molecular weight of 356.74 g/mol. Its IUPAC name is N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
PubChem CID107947128
Molecular FormulaC17H23BrClN
Molecular Weight356.74 g/mol
Exact Mass355.07
IUPAC NameN-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C17H23BrClN/c1-2-9-20-17(13-7-5-3-4-6-8-13)14-10-15(18)12-16(19)11-14/h7,10-12,17,20H,2-6,8-9H2,1H3
InChIKeySAQIAUIBPOMHEL-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.74
LogP ≤ 56.03
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-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106653510
N-[(3-bromo-5-chlorophenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 107950541
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(3-bromo-5-fluorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 63505014
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-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 107998718
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 106656613

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (CID 107947128) is N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCC1)c1cc(Cl)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The InChIKey is SAQIAUIBPOMHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClN/c1-2-9-20-17(13-7-5-3-4-6-8-13)14-10-15(18)12-16(19)11-14/h7,10-12,17,20H,2-6,8-9H2,1H3.
What are the key properties of N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine has a molecular weight of 356.74 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 107947128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).