1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine

C13H21ClN2S — CID 79428176

IUPAC1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CC1CC1)C(CN)c1cc(Cl)cs1
InChIInChI=1S/C13H21ClN2S/c1-9(2)16(7-10-3-4-10)12(6-15)13-5-11(14)8-17-13/h5,8-10,12H,3-4,6-7,15H2,1-2H3
InChIKeyCSHLHETVKJQHLV-UHFFFAOYSA-N
MW272.85 g/mol
LogP3.52
Rot. Bonds6

About 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine

1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine (PubChem CID 79428176) has the molecular formula C13H21ClN2S and a molecular weight of 272.85 g/mol. Its IUPAC name is 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine
PubChem CID79428176
Molecular FormulaC13H21ClN2S
Molecular Weight272.85 g/mol
Exact Mass272.11
IUPAC Name1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CC1CC1)C(CN)c1cc(Cl)cs1
InChIInChI=1S/C13H21ClN2S/c1-9(2)16(7-10-3-4-10)12(6-15)13-5-11(14)8-17-13/h5,8-10,12H,3-4,6-7,15H2,1-2H3
InChIKeyCSHLHETVKJQHLV-UHFFFAOYSA-N
XLogP3.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine (CID 79428176) is 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine is CC(C)N(CC1CC1)C(CN)c1cc(Cl)cs1.
What is the InChIKey of 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine?
The InChIKey is CSHLHETVKJQHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-9(2)16(7-10-3-4-10)12(6-15)13-5-11(14)8-17-13/h5,8-10,12H,3-4,6-7,15H2,1-2H3.
What are the key properties of 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine?
1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine has a molecular weight of 272.85 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorothiophen-2-yl)-N-(cyclopropylmethyl)-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 79428176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).