2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine

C16H24ClNO — CID 142231301

IUPAC2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine
SMILESCC1CCC(CNCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H24ClNO/c1-13-5-7-14(8-6-13)12-18-9-10-19-16-4-2-3-15(17)11-16/h2-4,11,13-14,18H,5-10,12H2,1H3
InChIKeyMVENIEUQWWDVFE-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.13
Rot. Bonds6

About 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine

2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine (PubChem CID 142231301) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine
PubChem CID142231301
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine
SMILESCC1CCC(CNCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H24ClNO/c1-13-5-7-14(8-6-13)12-18-9-10-19-16-4-2-3-15(17)11-16/h2-4,11,13-14,18H,5-10,12H2,1H3
InChIKeyMVENIEUQWWDVFE-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine?
The IUPAC name of 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine (CID 142231301) is 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine is CC1CCC(CNCCOc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine?
The InChIKey is MVENIEUQWWDVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-13-5-7-14(8-6-13)12-18-9-10-19-16-4-2-3-15(17)11-16/h2-4,11,13-14,18H,5-10,12H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine?
2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine has a molecular weight of 281.83 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 142231301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).