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

C16H24ClNO — CID 63386912

IUPACN-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine
SMILESCOc1cccc(CN(CCCl)C2CCCCC2)c1
InChIInChI=1S/C16H24ClNO/c1-19-16-9-5-6-14(12-16)13-18(11-10-17)15-7-3-2-4-8-15/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3
InChIKeyWFWHBWXVVSOWPU-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.07
Rot. Bonds6

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

N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine (PubChem CID 63386912) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine
PubChem CID63386912
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine
SMILESCOc1cccc(CN(CCCl)C2CCCCC2)c1
InChIInChI=1S/C16H24ClNO/c1-19-16-9-5-6-14(12-16)13-18(11-10-17)15-7-3-2-4-8-15/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3
InChIKeyWFWHBWXVVSOWPU-UHFFFAOYSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.07
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'-cyclohexyl-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 43137618
N-(2-chloroethyl)-N-[(3-chlorophenyl)methyl]cyclopentanamine
CID 63389670
N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine
CID 63387062
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
CID 54997340
N'-cycloheptyl-N'-[(3-ethoxyphenyl)methyl]ethane-1,2-diamine
CID 39396373
N-(2-chloroethyl)-N-[(3,4-dimethylphenyl)methyl]cyclobutanamine
CID 102861334
1-N-[(3-methoxyphenyl)methyl]-1-N-methylcyclohexane-1,3-diamine
CID 79468311
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
N-(cyclohexylmethyl)-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62558136
2-[cyclopentyl-[(4-methoxyphenyl)methyl]amino]ethanol
CID 62015643
4-[(3-methoxyphenyl)methyl-(2-pyrazol-1-ylethyl)amino]cyclohexan-1-ol
CID 110929706
2-N-[(3-methoxyphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 61420564

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine (CID 63386912) is N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine is COc1cccc(CN(CCCl)C2CCCCC2)c1.
What is the InChIKey of N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine?
The InChIKey is WFWHBWXVVSOWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-19-16-9-5-6-14(12-16)13-18(11-10-17)15-7-3-2-4-8-15/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine?
N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine has a molecular weight of 281.83 g/mol, XLogP of 4.07, 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-methoxyphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 63386912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).