6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine

C12H11ClN2O2 — CID 62329070

IUPAC6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc[nH]1)OCO2
InChIInChI=1S/C12H11ClN2O2/c13-9-4-11-12(17-7-16-11)5-10(9)15-6-8-2-1-3-14-8/h1-5,14-15H,6-7H2
InChIKeyDIIFLKNSWKYBBP-UHFFFAOYSA-N
MW250.69 g/mol
LogP3.01
Rot. Bonds3

About 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine

6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 62329070) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID62329070
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc[nH]1)OCO2
InChIInChI=1S/C12H11ClN2O2/c13-9-4-11-12(17-7-16-11)5-10(9)15-6-8-2-1-3-14-8/h1-5,14-15H,6-7H2
InChIKeyDIIFLKNSWKYBBP-UHFFFAOYSA-N
XLogP3.01
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(1H-pyrrol-2-ylmethyl)-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-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685924
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
CID 102909590
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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66414845
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 104815788
N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 113344577
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine (CID 62329070) is 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1ccc[nH]1)OCO2.
What is the InChIKey of 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is DIIFLKNSWKYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-9-4-11-12(17-7-16-11)5-10(9)15-6-8-2-1-3-14-8/h1-5,14-15H,6-7H2.
What are the key properties of 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 250.69 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 62329070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).