6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C13H11Cl2NO2S — CID 43674460

IUPAC6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1ccc(CNc2cc3c(cc2Cl)OCCO3)s1
InChIInChI=1S/C13H11Cl2NO2S/c14-9-5-11-12(18-4-3-17-11)6-10(9)16-7-8-1-2-13(15)19-8/h1-2,5-6,16H,3-4,7H2
InChIKeyRCMISYFIKVOXOG-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.44
Rot. Bonds3

About 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43674460) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43674460
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Name6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1ccc(CNc2cc3c(cc2Cl)OCCO3)s1
InChIInChI=1S/C13H11Cl2NO2S/c14-9-5-11-12(18-4-3-17-11)6-10(9)16-7-8-1-2-13(15)19-8/h1-2,5-6,16H,3-4,7H2
InChIKeyRCMISYFIKVOXOG-UHFFFAOYSA-N
XLogP4.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-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-[(3,5-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
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 102832259
[4-chloro-3-[(5-chlorothiophen-2-yl)methylamino]phenyl]methanol
CID 111777982
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63667887
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35603405
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]pyridin-4-amine
CID 79839873
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-iodoaniline
CID 107632198

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43674460) is 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Clc1ccc(CNc2cc3c(cc2Cl)OCCO3)s1.
What is the InChIKey of 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is RCMISYFIKVOXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c14-9-5-11-12(18-4-3-17-11)6-10(9)16-7-8-1-2-13(15)19-8/h1-2,5-6,16H,3-4,7H2.
What are the key properties of 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 316.21 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43674460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).