N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine

C21H26N2O2 — CID 56796579

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine
SMILESCc1ccccc1CN1CCC(NCc2cccc3c2OCO3)CC1
InChIInChI=1S/C21H26N2O2/c1-16-5-2-3-6-18(16)14-23-11-9-19(10-12-23)22-13-17-7-4-8-20-21(17)25-15-24-20/h2-8,19,22H,9-15H2,1H3
InChIKeyWWBWOAVSISPNQW-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.48
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine

N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine (PubChem CID 56796579) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine
PubChem CID56796579
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine
SMILESCc1ccccc1CN1CCC(NCc2cccc3c2OCO3)CC1
InChIInChI=1S/C21H26N2O2/c1-16-5-2-3-6-18(16)14-23-11-9-19(10-12-23)22-13-17-7-4-8-20-21(17)25-15-24-20/h2-8,19,22H,9-15H2,1H3
InChIKeyWWBWOAVSISPNQW-UHFFFAOYSA-N
XLogP3.48
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2-methylphenyl)methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103614666
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
CID 115696567
N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 60958341
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylcyclohexan-1-amine
CID 61212459
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylpiperidin-1-amine
CID 83007219
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 47134698
(3R)-3-(1,3-benzodioxol-4-ylmethylamino)-1-benzylpyrrolidin-2-one
CID 95590642
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine (CID 56796579) is N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine is Cc1ccccc1CN1CCC(NCc2cccc3c2OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine?
The InChIKey is WWBWOAVSISPNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-5-2-3-6-18(16)14-23-11-9-19(10-12-23)22-13-17-7-4-8-20-21(17)25-15-24-20/h2-8,19,22H,9-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine has a molecular weight of 338.45 g/mol, XLogP of 3.48, 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-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 56796579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).