1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine

C17H31ClN2S — CID 107359906

IUPAC1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine
SMILESCCCNC(c1sccc1Cl)C(CC)(CC)N(CC)CC
InChIInChI=1S/C17H31ClN2S/c1-6-12-19-16(15-14(18)11-13-21-15)17(7-2,8-3)20(9-4)10-5/h11,13,16,19H,6-10,12H2,1-5H3
InChIKeyHIQNPKRHIYHECX-UHFFFAOYSA-N
MW330.97 g/mol
LogP5.34
Rot. Bonds10

About 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine

1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine (PubChem CID 107359906) has the molecular formula C17H31ClN2S and a molecular weight of 330.97 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine
PubChem CID107359906
Molecular FormulaC17H31ClN2S
Molecular Weight330.97 g/mol
Exact Mass330.19
IUPAC Name1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine
SMILESCCCNC(c1sccc1Cl)C(CC)(CC)N(CC)CC
InChIInChI=1S/C17H31ClN2S/c1-6-12-19-16(15-14(18)11-13-21-15)17(7-2,8-3)20(9-4)10-5/h11,13,16,19H,6-10,12H2,1-5H3
InChIKeyHIQNPKRHIYHECX-UHFFFAOYSA-N
XLogP5.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine (CID 107359906) is 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine is CCCNC(c1sccc1Cl)C(CC)(CC)N(CC)CC.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine?
The InChIKey is HIQNPKRHIYHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClN2S/c1-6-12-19-16(15-14(18)11-13-21-15)17(7-2,8-3)20(9-4)10-5/h11,13,16,19H,6-10,12H2,1-5H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine?
1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine has a molecular weight of 330.97 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-N,2-N,2-triethyl-1-N-propylbutane-1,2-diamine is sourced from PubChem (CID 107359906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).