3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine

C15H24N2O — CID 80723108

IUPAC3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCC2CCCCC2)c1
InChIInChI=1S/C15H24N2O/c1-2-18-15-9-13(16)8-14(10-15)17-11-12-6-4-3-5-7-12/h8-10,12,17H,2-7,11,16H2,1H3
InChIKeyLSXYZAAKWGVYOK-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.66
Rot. Bonds5

About 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine

3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine (PubChem CID 80723108) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
PubChem CID80723108
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCC2CCCCC2)c1
InChIInChI=1S/C15H24N2O/c1-2-18-15-9-13(16)8-14(10-15)17-11-12-6-4-3-5-7-12/h8-10,12,17H,2-7,11,16H2,1H3
InChIKeyLSXYZAAKWGVYOK-UHFFFAOYSA-N
XLogP3.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
CID 80738399
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
3-(cyclohexylmethoxy)-5-ethoxyaniline
CID 80748419
5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
CID 80739390
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
3-N-(cyclohexylmethyl)-5-fluorobenzene-1,3-diamine
CID 60876329
3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
CID 107411332
3-amino-N-(cyclopentylmethyl)-5-ethoxybenzamide
CID 81090073
3-N-butyl-5-ethoxybenzene-1,3-diamine
CID 80722072
5-ethoxy-3-N-(2-ethylcyclohexyl)benzene-1,3-diamine
CID 80745810
5-ethoxy-3-N-(2-piperidin-1-ylpropyl)benzene-1,3-diamine
CID 80740126
3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80726467

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine (CID 80723108) is 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine is CCOc1cc(N)cc(NCC2CCCCC2)c1.
What is the InChIKey of 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine?
The InChIKey is LSXYZAAKWGVYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-2-18-15-9-13(16)8-14(10-15)17-11-12-6-4-3-5-7-12/h8-10,12,17H,2-7,11,16H2,1H3.
What are the key properties of 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine?
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine has a molecular weight of 248.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 80723108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).