1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine

C17H23ClN2S — CID 62979632

IUPAC1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine
SMILESCCC(N)C(c1ccsc1)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2S/c1-4-16(19)17(14-9-10-21-11-14)20(3)12(2)13-5-7-15(18)8-6-13/h5-12,16-17H,4,19H2,1-3H3
InChIKeySXYJCLFWZUEGQW-UHFFFAOYSA-N
MW322.91 g/mol
LogP4.87
Rot. Bonds6

About 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine

1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine (PubChem CID 62979632) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine
PubChem CID62979632
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC Name1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine
SMILESCCC(N)C(c1ccsc1)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2S/c1-4-16(19)17(14-9-10-21-11-14)20(3)12(2)13-5-7-15(18)8-6-13/h5-12,16-17H,4,19H2,1-3H3
InChIKeySXYJCLFWZUEGQW-UHFFFAOYSA-N
XLogP4.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine?
The IUPAC name of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine (CID 62979632) is 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine?
The canonical SMILES for 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine is CCC(N)C(c1ccsc1)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine?
The InChIKey is SXYJCLFWZUEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-4-16(19)17(14-9-10-21-11-14)20(3)12(2)13-5-7-15(18)8-6-13/h5-12,16-17H,4,19H2,1-3H3.
What are the key properties of 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine?
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine has a molecular weight of 322.91 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine is sourced from PubChem (CID 62979632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).