6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine

C16H16ClNO2 — CID 63429722

IUPAC6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(C)c(CNc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C16H16ClNO2/c1-10-3-4-11(2)12(5-10)8-18-14-7-16-15(6-13(14)17)19-9-20-16/h3-7,18H,8-9H2,1-2H3
InChIKeyWWKFQNBDZUHYAN-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.30
Rot. Bonds3

About 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine

6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 63429722) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID63429722
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(C)c(CNc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C16H16ClNO2/c1-10-3-4-11(2)12(5-10)8-18-14-7-16-15(6-13(14)17)19-9-20-16/h3-7,18H,8-9H2,1-2H3
InChIKeyWWKFQNBDZUHYAN-UHFFFAOYSA-N
XLogP4.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-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

6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
2-chloro-N-[(2,5-dimethylphenyl)methyl]-5-methoxyaniline
CID 55192756
5-bromo-2-chloro-N-[(2,5-dimethylphenyl)methyl]aniline
CID 63477043
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
6-chloro-N-pentyl-1,3-benzodioxol-5-amine
CID 43685737
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 78997462
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
6-chloro-N-octyl-1,3-benzodioxol-5-amine
CID 43685767
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine (CID 63429722) is 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine is Cc1ccc(C)c(CNc2cc3c(cc2Cl)OCO3)c1.
What is the InChIKey of 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is WWKFQNBDZUHYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-3-4-11(2)12(5-10)8-18-14-7-16-15(6-13(14)17)19-9-20-16/h3-7,18H,8-9H2,1-2H3.
What are the key properties of 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 289.76 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63429722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).