3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine

C21H22N2O — CID 130162823

IUPAC3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C21H22N2O/c1-24-21-13-19(22)12-20(14-21)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18/h2-14H,15-16,22H2,1H3
InChIKeyBBDUWSQUTLCYBK-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.48
Rot. Bonds6

About 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine

3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine (PubChem CID 130162823) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine
PubChem CID130162823
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C21H22N2O/c1-24-21-13-19(22)12-20(14-21)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18/h2-14H,15-16,22H2,1H3
InChIKeyBBDUWSQUTLCYBK-UHFFFAOYSA-N
XLogP4.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N,3-N-dibenzyl-5-methoxybenzene-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-N-dibenzyl-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine (CID 130162823) is 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine?
The InChIKey is BBDUWSQUTLCYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-24-21-13-19(22)12-20(14-21)23(15-17-8-4-2-5-9-17)16-18-10-6-3-7-11-18/h2-14H,15-16,22H2,1H3.
What are the key properties of 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine?
3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine has a molecular weight of 318.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 130162823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).