N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine

C16H22ClNO — CID 62079394

IUPACN-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H22ClNO/c1-3-18-16(12-7-5-4-6-8-12)14-11-13(17)9-10-15(14)19-2/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyQESKIEVWOSCKAA-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.50
Rot. Bonds5

About N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine

N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine (PubChem CID 62079394) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine
PubChem CID62079394
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H22ClNO/c1-3-18-16(12-7-5-4-6-8-12)14-11-13(17)9-10-15(14)19-2/h7,9-11,16,18H,3-6,8H2,1-2H3
InChIKeyQESKIEVWOSCKAA-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.50
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

N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656210
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656814
(5-chloro-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106656196
1-(4-chloro-2-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62077826
N-[(5-chloro-2-methoxyphenyl)-(4-ethylphenyl)methyl]ethanamine
CID 43491448
N-[cyclopenten-1-yl-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 62505245
N-[(2,5-dichlorophenyl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 43626308
N-[(5-chloro-2-methoxyphenyl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 104546028
N-[(5-chloro-2-methoxyphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43489321
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364
N-[cyclohexen-1-yl-(2-methylphenyl)methyl]ethanamine
CID 55034558

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine (CID 62079394) is N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine is CCNC(C1=CCCCC1)c1cc(Cl)ccc1OC.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
The InChIKey is QESKIEVWOSCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-3-18-16(12-7-5-4-6-8-12)14-11-13(17)9-10-15(14)19-2/h7,9-11,16,18H,3-6,8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine?
N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine has a molecular weight of 279.81 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine is sourced from PubChem (CID 62079394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).