(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine

C16H22ClN — CID 106656508

IUPAC(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
SMILESCc1cc(C(N)/C2=C/CCCCCC2)ccc1Cl
InChIInChI=1S/C16H22ClN/c1-12-11-14(9-10-15(12)17)16(18)13-7-5-3-2-4-6-8-13/h7,9-11,16H,2-6,8,18H2,1H3/b13-7+
InChIKeyJAPJJHAZBFFSHT-NTUHNPAUSA-N
MW263.81 g/mol
LogP4.93
Rot. Bonds2

About (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine

(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine (PubChem CID 106656508) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
PubChem CID106656508
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
SMILESCc1cc(C(N)/C2=C/CCCCCC2)ccc1Cl
InChIInChI=1S/C16H22ClN/c1-12-11-14(9-10-15(12)17)16(18)13-7-5-3-2-4-6-8-13/h7,9-11,16H,2-6,8,18H2,1H3/b13-7+
InChIKeyJAPJJHAZBFFSHT-NTUHNPAUSA-N
XLogP4.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 54.93
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

[(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]hydrazine
CID 106650026
[(1E)-cycloocten-1-yl]-(4-methylphenyl)methanamine
CID 106652452
cyclohexen-1-yl-(3,5-dimethylphenyl)methanamine
CID 62078316
[(1E)-cycloocten-1-yl]-(4-ethylphenyl)methanamine
CID 106652462
cyclohexen-1-yl-(2-methyl-4-pyridinyl)methanamine
CID 106756070
(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654796
cyclopenten-1-yl-(3-methoxy-4-methylphenyl)methanamine
CID 62078181
(4-chloro-3-methylphenyl)-(2,4,5-trimethylphenyl)methanamine
CID 104990516
cyclohexen-1-yl(1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 55231459
cyclohepten-1-yl-(3,5-difluorophenyl)methanamine
CID 62080192
[(1E)-cycloocten-1-yl]-(3-methylsulfonylphenyl)methanamine
CID 106656429
(4-chloro-3-methylphenyl)-phenylmethanamine
CID 71247470

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The IUPAC name of (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine (CID 106656508) is (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The canonical SMILES for (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine is Cc1cc(C(N)/C2=C/CCCCCC2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The InChIKey is JAPJJHAZBFFSHT-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H22ClN/c1-12-11-14(9-10-15(12)17)16(18)13-7-5-3-2-4-6-8-13/h7,9-11,16H,2-6,8,18H2,1H3/b13-7+.
What are the key properties of (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine?
(4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine has a molecular weight of 263.81 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine is sourced from PubChem (CID 106656508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).