1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine

C13H23ClN2S — CID 79427389

IUPAC1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
SMILESCC(N(C)C(CN)c1cc(Cl)cs1)C(C)(C)C
InChIInChI=1S/C13H23ClN2S/c1-9(13(2,3)4)16(5)11(7-15)12-6-10(14)8-17-12/h6,8-9,11H,7,15H2,1-5H3
InChIKeyRLRQXRDHHPWFMZ-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine

1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine (PubChem CID 79427389) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
PubChem CID79427389
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC Name1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
SMILESCC(N(C)C(CN)c1cc(Cl)cs1)C(C)(C)C
InChIInChI=1S/C13H23ClN2S/c1-9(13(2,3)4)16(5)11(7-15)12-6-10(14)8-17-12/h6,8-9,11H,7,15H2,1-5H3
InChIKeyRLRQXRDHHPWFMZ-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine (CID 79427389) is 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine is CC(N(C)C(CN)c1cc(Cl)cs1)C(C)(C)C.
What is the InChIKey of 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
The InChIKey is RLRQXRDHHPWFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2S/c1-9(13(2,3)4)16(5)11(7-15)12-6-10(14)8-17-12/h6,8-9,11H,7,15H2,1-5H3.
What are the key properties of 1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine?
1-(4-chlorothiophen-2-yl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine has a molecular weight of 274.86 g/mol, XLogP of 3.77, 4 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-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 79427389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).