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

C16H22BrN — CID 81471927

IUPACN-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H22BrN/c1-3-10-18-16(13-6-4-5-7-13)14-9-8-12(2)15(17)11-14/h6,8-9,11,16,18H,3-5,7,10H2,1-2H3
InChIKeyAHIISCRDXQSUHG-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.91
Rot. Bonds5

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

N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine (PubChem CID 81471927) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
PubChem CID81471927
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC NameN-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCC1)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H22BrN/c1-3-10-18-16(13-6-4-5-7-13)14-9-8-12(2)15(17)11-14/h6,8-9,11,16,18H,3-5,7,10H2,1-2H3
InChIKeyAHIISCRDXQSUHG-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.91
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]ethanamine
CID 81471848
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 107998718
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 103220292
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-[cyclopenten-1-yl(2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 62200506
N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 62079043
3-[cyclohexen-1-yl(propylamino)methyl]-N,N-dimethylaniline
CID 106657376

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine (CID 81471927) is N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCC1)c1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
The InChIKey is AHIISCRDXQSUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN/c1-3-10-18-16(13-6-4-5-7-13)14-9-8-12(2)15(17)11-14/h6,8-9,11,16,18H,3-5,7,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine?
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine has a molecular weight of 308.26 g/mol, XLogP of 4.91, 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-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 81471927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).