1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

C17H21ClN2S — CID 106817331

IUPAC1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(Cc2cccs2)C2CC2)cc1Cl
InChIInChI=1S/C17H21ClN2S/c1-12-4-5-13(9-16(12)18)17(10-19)20(14-6-7-14)11-15-3-2-8-21-15/h2-5,8-9,14,17H,6-7,10-11,19H2,1H3
InChIKeyLQURGOABPBUJRD-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.37
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 106817331) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID106817331
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(Cc2cccs2)C2CC2)cc1Cl
InChIInChI=1S/C17H21ClN2S/c1-12-4-5-13(9-16(12)18)17(10-19)20(14-6-7-14)11-15-3-2-8-21-15/h2-5,8-9,14,17H,6-7,10-11,19H2,1H3
InChIKeyLQURGOABPBUJRD-UHFFFAOYSA-N
XLogP4.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61451039
N-cyclopropyl-1-(2,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61450702
N-cyclopropyl-1-(3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61450779
1-(4-bromo-3-fluorophenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81431527
N-cyclopropyl-1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61450741
1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 106817441
2-N-cyclopropyl-3-methyl-2-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 54948407
1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine
CID 106817357
N-cyclopropyl-1-(3,4-dimethylphenyl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 61433942
[1-(3-chloro-4-methylphenyl)-3-thiophen-2-ylpropyl]hydrazine
CID 105308904
1-(3,4-difluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527395
1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine
CID 81144895

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 106817331) is 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is Cc1ccc(C(CN)N(Cc2cccs2)C2CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is LQURGOABPBUJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-12-4-5-13(9-16(12)18)17(10-19)20(14-6-7-14)11-15-3-2-8-21-15/h2-5,8-9,14,17H,6-7,10-11,19H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 320.89 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 106817331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).