1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine

C13H23ClN2S — CID 113285419

IUPAC1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
SMILESCC(C)C(N)CCN(C)C(C)c1ccc(Cl)s1
InChIInChI=1S/C13H23ClN2S/c1-9(2)11(15)7-8-16(4)10(3)12-5-6-13(14)17-12/h5-6,9-11H,7-8,15H2,1-4H3
InChIKeyHMLOZBSKHJJANE-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.77
Rot. Bonds6

About 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine

1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine (PubChem CID 113285419) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
PubChem CID113285419
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC Name1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
SMILESCC(C)C(N)CCN(C)C(C)c1ccc(Cl)s1
InChIInChI=1S/C13H23ClN2S/c1-9(2)11(15)7-8-16(4)10(3)12-5-6-13(14)17-12/h5-6,9-11H,7-8,15H2,1-4H3
InChIKeyHMLOZBSKHJJANE-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

1-N-[1-(3-chlorophenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490356
1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine
CID 115317249
1-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317390
1-(5-chlorothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 81058258
N-(3-amino-4-methylpentyl)-5-(5-chlorothiophen-2-yl)-N-methyl-1,2-oxazole-3-carboxamide
CID 119657908
1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317162
(1R)-1-(5-chlorothiophen-2-yl)-3-methylbutan-1-amine;hydrochloride
CID 171200575
1-(5-chlorothiophen-2-yl)-2-methylbutan-1-amine
CID 43114556
N-(3-amino-4-methylpentyl)-2-(5-chlorothiophen-2-yl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 119658120
1-N-(4-chloro-1,3-thiazol-2-yl)-1-N,4-dimethylpentane-1,3-diamine
CID 83155925
(1R)-1-(5-chlorothiophen-2-yl)propan-1-amine;hydrochloride
CID 171200569
(1S)-1-(5-chlorothiophen-2-yl)propane-1,3-diamine;hydrochloride
CID 171220102

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?
The IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine (CID 113285419) is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?
The canonical SMILES for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine is CC(C)C(N)CCN(C)C(C)c1ccc(Cl)s1.
What is the InChIKey of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?
The InChIKey is HMLOZBSKHJJANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2S/c1-9(2)11(15)7-8-16(4)10(3)12-5-6-13(14)17-12/h5-6,9-11H,7-8,15H2,1-4H3.
What are the key properties of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine?
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine has a molecular weight of 274.86 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine is sourced from PubChem (CID 113285419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).