1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine

C18H22N2O — CID 106759846

IUPAC1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccccc1NCC1OCCc2ccccc21
InChIInChI=1S/C18H22N2O/c1-20(2)17-10-6-5-9-16(17)19-13-18-15-8-4-3-7-14(15)11-12-21-18/h3-10,18-19H,11-13H2,1-2H3
InChIKeyLNXZMJMWZYSTHS-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.48
Rot. Bonds4

About 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine

1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 106759846) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID106759846
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccccc1NCC1OCCc2ccccc21
InChIInChI=1S/C18H22N2O/c1-20(2)17-10-6-5-9-16(17)19-13-18-15-8-4-3-7-14(15)11-12-21-18/h3-10,18-19H,11-13H2,1-2H3
InChIKeyLNXZMJMWZYSTHS-UHFFFAOYSA-N
XLogP3.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-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 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine (CID 106759846) is 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine is CN(C)c1ccccc1NCC1OCCc2ccccc21.
What is the InChIKey of 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is LNXZMJMWZYSTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-20(2)17-10-6-5-9-16(17)19-13-18-15-8-4-3-7-14(15)11-12-21-18/h3-10,18-19H,11-13H2,1-2H3.
What are the key properties of 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine?
1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 282.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 106759846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).