N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine

C16H17NO3 — CID 751112

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine
SMILESCOc1cccc(CNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO3/c1-18-14-4-2-3-12(7-14)9-17-10-13-5-6-15-16(8-13)20-11-19-15/h2-8,17H,9-11H2,1H3
InChIKeyJGHIAUKWFDEKRG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.71
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine (PubChem CID 751112) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine
PubChem CID751112
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine
SMILESCOc1cccc(CNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO3/c1-18-14-4-2-3-12(7-14)9-17-10-13-5-6-15-16(8-13)20-11-19-15/h2-8,17H,9-11H2,1H3
InChIKeyJGHIAUKWFDEKRG-UHFFFAOYSA-N
XLogP2.71
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine 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 N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine (CID 751112) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine is COc1cccc(CNCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine?
The InChIKey is JGHIAUKWFDEKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-18-14-4-2-3-12(7-14)9-17-10-13-5-6-15-16(8-13)20-11-19-15/h2-8,17H,9-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine has a molecular weight of 271.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine is sourced from PubChem (CID 751112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).