1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine

C15H21ClFNO — CID 113453890

IUPAC1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CNCC2CCCCC2Cl)c1F
InChIInChI=1S/C15H21ClFNO/c1-19-14-8-4-6-12(15(14)17)10-18-9-11-5-2-3-7-13(11)16/h4,6,8,11,13,18H,2-3,5,7,9-10H2,1H3
InChIKeyCBVZCKKDYSYEBJ-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.72
Rot. Bonds5

About 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine

1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine (PubChem CID 113453890) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
PubChem CID113453890
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CNCC2CCCCC2Cl)c1F
InChIInChI=1S/C15H21ClFNO/c1-19-14-8-4-6-12(15(14)17)10-18-9-11-5-2-3-7-13(11)16/h4,6,8,11,13,18H,2-3,5,7,9-10H2,1H3
InChIKeyCBVZCKKDYSYEBJ-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorocyclopentyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 104794895
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 104791705
2-cyclopentyl-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791607
4-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104792773
[2-[(2-fluoro-3-methoxyphenyl)methylamino]cyclohexyl]methanol
CID 106361157
3-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 106129789
2-[(2-fluoro-3-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 104791760
1-(1-ethylpiperidin-4-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 104791714
N-cyclopentyloxy-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 113453577
2-[[(2,3-dimethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927106
1-(2-chlorocyclopentyl)-N-[(2-chloro-5-fluorophenyl)methyl]methanamine
CID 102620173
N-[(2-fluoro-3-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 104791697

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine (CID 113453890) is 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine is COc1cccc(CNCC2CCCCC2Cl)c1F.
What is the InChIKey of 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
The InChIKey is CBVZCKKDYSYEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-19-14-8-4-6-12(15(14)17)10-18-9-11-5-2-3-7-13(11)16/h4,6,8,11,13,18H,2-3,5,7,9-10H2,1H3.
What are the key properties of 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine has a molecular weight of 285.79 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorocyclohexyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 113453890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).