6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine

C17H16ClNO2 — CID 79969403

IUPAC6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc(C3CC3)cc1)OCO2
InChIInChI=1S/C17H16ClNO2/c18-14-7-16-17(21-10-20-16)8-15(14)19-9-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-8,13,19H,5-6,9-10H2
InChIKeyMCYKCACGNRFKCU-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.56
Rot. Bonds4

About 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine

6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 79969403) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID79969403
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc(C3CC3)cc1)OCO2
InChIInChI=1S/C17H16ClNO2/c18-14-7-16-17(21-10-20-16)8-15(14)19-9-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-8,13,19H,5-6,9-10H2
InChIKeyMCYKCACGNRFKCU-UHFFFAOYSA-N
XLogP4.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.56
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-[(4-cyclopropylphenyl)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

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
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
5-bromo-2-chloro-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79983845
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
CID 102909590
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 62329070
N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 113344577
6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685924
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine (CID 79969403) is 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1ccc(C3CC3)cc1)OCO2.
What is the InChIKey of 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is MCYKCACGNRFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-14-7-16-17(21-10-20-16)8-15(14)19-9-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-8,13,19H,5-6,9-10H2.
What are the key properties of 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 301.77 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 79969403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).