N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

C19H28ClN — CID 106656180

IUPACN-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H28ClN/c1-3-13-21-19(16-9-7-5-4-6-8-10-16)17-12-11-15(2)18(20)14-17/h9,11-12,14,19,21H,3-8,10,13H2,1-2H3/b16-9+
InChIKeySMYDJIPRIBMHMP-CXUHLZMHSA-N
MW305.89 g/mol
LogP5.97
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (PubChem CID 106656180) has the molecular formula C19H28ClN and a molecular weight of 305.89 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
PubChem CID106656180
Molecular FormulaC19H28ClN
Molecular Weight305.89 g/mol
Exact Mass305.19
IUPAC NameN-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H28ClN/c1-3-13-21-19(16-9-7-5-4-6-8-10-16)17-12-11-15(2)18(20)14-17/h9,11-12,14,19,21H,3-8,10,13H2,1-2H3/b16-9+
InChIKeySMYDJIPRIBMHMP-CXUHLZMHSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.89
LogP ≤ 55.97
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-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 103220292
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-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656144
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 62079043
N-[cyclohexen-1-yl(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 63733717
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (CID 106656180) is N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The InChIKey is SMYDJIPRIBMHMP-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H28ClN/c1-3-13-21-19(16-9-7-5-4-6-8-10-16)17-12-11-15(2)18(20)14-17/h9,11-12,14,19,21H,3-8,10,13H2,1-2H3/b16-9+.
What are the key properties of N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine has a molecular weight of 305.89 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 106656180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).