2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol

C16H16ClNO3 — CID 61048114

IUPAC2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol
SMILESCC(CO)(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16ClNO3/c1-16(9-19,18-13-5-3-12(17)4-6-13)11-2-7-14-15(8-11)21-10-20-14/h2-8,18-19H,9-10H2,1H3
InChIKeyLCXPNVJQFJDABI-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.39
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol

2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol (PubChem CID 61048114) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol
PubChem CID61048114
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol
SMILESCC(CO)(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16ClNO3/c1-16(9-19,18-13-5-3-12(17)4-6-13)11-2-7-14-15(8-11)21-10-20-14/h2-8,18-19H,9-10H2,1H3
InChIKeyLCXPNVJQFJDABI-UHFFFAOYSA-N
XLogP3.39
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol 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

2-(4-chloroanilino)-2-(3,4-dimethylphenyl)propan-1-ol
CID 61049896
2-(4-chloroanilino)-2-(4-methoxyphenyl)propan-1-ol
CID 61048116
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
CID 95982924
2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide
CID 113197795
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
2-(cyclopentylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 61055167
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2356434

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol (CID 61048114) is 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol is CC(CO)(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol?
The InChIKey is LCXPNVJQFJDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-16(9-19,18-13-5-3-12(17)4-6-13)11-2-7-14-15(8-11)21-10-20-14/h2-8,18-19H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol?
2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol has a molecular weight of 305.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol is sourced from PubChem (CID 61048114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).