N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine

C16H23ClFNO — CID 63387062

IUPACN-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine
SMILESCOc1ccc(CN(CCCl)C2CCCCC2)cc1F
InChIInChI=1S/C16H23ClFNO/c1-20-16-8-7-13(11-15(16)18)12-19(10-9-17)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10,12H2,1H3
InChIKeyKSGHWZXKFSKTJM-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.21
Rot. Bonds6

About N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine

N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine (PubChem CID 63387062) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine
PubChem CID63387062
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine
SMILESCOc1ccc(CN(CCCl)C2CCCCC2)cc1F
InChIInChI=1S/C16H23ClFNO/c1-20-16-8-7-13(11-15(16)18)12-19(10-9-17)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10,12H2,1H3
InChIKeyKSGHWZXKFSKTJM-UHFFFAOYSA-N
XLogP4.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine
CID 63386912
N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine
CID 102861334
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-chloroethyl)cyclopentanamine
CID 55182777
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylcyclohexanamine
CID 60687002
N-cyclohexyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795729
2-[[3-(aminomethyl)-4-methoxyphenyl]methyl-cyclobutylamino]ethanol
CID 102860731
N-(2-chloroethyl)-N-[(3-chlorophenyl)methyl]cyclopentanamine
CID 63389670
N-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]cyclopropanamine
CID 63387371
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 18087132
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
N-cyclopentyl-N-ethyl-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134060945
N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
CID 103050095

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine (CID 63387062) is N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine is COc1ccc(CN(CCCl)C2CCCCC2)cc1F.
What is the InChIKey of N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine?
The InChIKey is KSGHWZXKFSKTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-20-16-8-7-13(11-15(16)18)12-19(10-9-17)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10,12H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine?
N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine has a molecular weight of 299.82 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 63387062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).