3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine

C16H26N2O — CID 107411332

IUPAC3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC2CCC(C)C2)c1
InChIInChI=1S/C16H26N2O/c1-3-6-19-16-9-14(17)8-15(10-16)18-11-13-5-4-12(2)7-13/h8-10,12-13,18H,3-7,11,17H2,1-2H3
InChIKeyTWPOAXMZSGHFNB-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.91
Rot. Bonds6

About 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine

3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine (PubChem CID 107411332) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
PubChem CID107411332
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC2CCC(C)C2)c1
InChIInChI=1S/C16H26N2O/c1-3-6-19-16-9-14(17)8-15(10-16)18-11-13-5-4-12(2)7-13/h8-10,12-13,18H,3-7,11,17H2,1-2H3
InChIKeyTWPOAXMZSGHFNB-UHFFFAOYSA-N
XLogP3.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine (CID 107411332) is 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCC2CCC(C)C2)c1.
What is the InChIKey of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
The InChIKey is TWPOAXMZSGHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-6-19-16-9-14(17)8-15(10-16)18-11-13-5-4-12(2)7-13/h8-10,12-13,18H,3-7,11,17H2,1-2H3.
What are the key properties of 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine?
3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine has a molecular weight of 262.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 107411332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).