(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine

C16H22ClNO — CID 106656196

IUPAC(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine
SMILESCOc1ccc(Cl)cc1C(N)/C1=C/CCCCCC1
InChIInChI=1S/C16H22ClNO/c1-19-15-10-9-13(17)11-14(15)16(18)12-7-5-3-2-4-6-8-12/h7,9-11,16H,2-6,8,18H2,1H3/b12-7+
InChIKeyRVHVWOQSXCNYFV-KPKJPENVSA-N
MW279.81 g/mol
LogP4.63
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine

(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine (PubChem CID 106656196) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine
PubChem CID106656196
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine
SMILESCOc1ccc(Cl)cc1C(N)/C1=C/CCCCCC1
InChIInChI=1S/C16H22ClNO/c1-19-15-10-9-13(17)11-14(15)16(18)12-7-5-3-2-4-6-8-12/h7,9-11,16H,2-6,8,18H2,1H3/b12-7+
InChIKeyRVHVWOQSXCNYFV-KPKJPENVSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methanamine
CID 55034229
N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 62079394
(4-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methanol
CID 62079642
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
1-(4-chloro-2-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62077826
(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 55116277
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
cyclopenten-1-yl-(3,4-dimethoxyphenyl)methanamine
CID 55034080
(5-chloro-2-methoxyphenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024912
(5-chloro-2-methoxyphenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107001396
1-(5-chloro-2-methoxyphenyl)-N'-cyclopropylethane-1,2-diamine
CID 116935148
cyclohexen-1-yl-(2-fluoro-6-methoxyphenyl)methanamine
CID 65433627

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine (CID 106656196) is (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine is COc1ccc(Cl)cc1C(N)/C1=C/CCCCCC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine?
The InChIKey is RVHVWOQSXCNYFV-KPKJPENVSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-19-15-10-9-13(17)11-14(15)16(18)12-7-5-3-2-4-6-8-12/h7,9-11,16H,2-6,8,18H2,1H3/b12-7+.
What are the key properties of (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine?
(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine has a molecular weight of 279.81 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine is sourced from PubChem (CID 106656196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).