1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine

C15H19ClN2S — CID 43329248

IUPAC1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1ccc(CN(C)C(CN)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H19ClN2S/c1-11-3-5-12(6-4-11)10-18(2)13(9-17)14-7-8-15(16)19-14/h3-8,13H,9-10,17H2,1-2H3
InChIKeyCCGLGPDSIPCWLB-UHFFFAOYSA-N
MW294.85 g/mol
LogP3.84
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine

1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine (PubChem CID 43329248) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
PubChem CID43329248
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1ccc(CN(C)C(CN)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H19ClN2S/c1-11-3-5-12(6-4-11)10-18(2)13(9-17)14-7-8-15(16)19-14/h3-8,13H,9-10,17H2,1-2H3
InChIKeyCCGLGPDSIPCWLB-UHFFFAOYSA-N
XLogP3.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine (CID 43329248) is 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine is Cc1ccc(CN(C)C(CN)c2ccc(Cl)s2)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is CCGLGPDSIPCWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-11-3-5-12(6-4-11)10-18(2)13(9-17)14-7-8-15(16)19-14/h3-8,13H,9-10,17H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine?
1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 294.85 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 43329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).