1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine

C16H27ClN2S — CID 63404164

IUPAC1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine
SMILESCCC1CCC(N(C)C(c2ccc(Cl)s2)C(C)N)CC1
InChIInChI=1S/C16H27ClN2S/c1-4-12-5-7-13(8-6-12)19(3)16(11(2)18)14-9-10-15(17)20-14/h9-13,16H,4-8,18H2,1-3H3
InChIKeyVDEBSLNTMVKLID-UHFFFAOYSA-N
MW314.93 g/mol
LogP4.69
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine

1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine (PubChem CID 63404164) has the molecular formula C16H27ClN2S and a molecular weight of 314.93 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine
PubChem CID63404164
Molecular FormulaC16H27ClN2S
Molecular Weight314.93 g/mol
Exact Mass314.16
IUPAC Name1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine
SMILESCCC1CCC(N(C)C(c2ccc(Cl)s2)C(C)N)CC1
InChIInChI=1S/C16H27ClN2S/c1-4-12-5-7-13(8-6-12)19(3)16(11(2)18)14-9-10-15(17)20-14/h9-13,16H,4-8,18H2,1-3H3
InChIKeyVDEBSLNTMVKLID-UHFFFAOYSA-N
XLogP4.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.93
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-1-N-(cyclopentylmethyl)-1-N-methylpropane-1,2-diamine
CID 55247309
1-(5-chlorothiophen-2-yl)-1-N-(cyclohexylmethyl)-1-N-methylbutane-1,2-diamine
CID 63406517
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-N-propylcyclohexane-1,4-diamine
CID 79112286
4-[[[2-amino-1-(5-chlorothiophen-2-yl)propyl]-methylamino]methyl]oxan-4-ol
CID 114948480
N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 63504010
4-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]aniline
CID 61450845
[1-(aminomethyl)-4-ethylcyclohexyl]-(5-chlorothiophen-2-yl)methanol
CID 79137694
1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine
CID 79303566
2-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]butan-1-ol
CID 116913224
1-(5-chlorothiophen-2-yl)-2-methylbutan-1-amine
CID 43114556
2-(2-aminopropyl)-5-chloro-N-(4-ethylcyclohexyl)-N-methylaniline
CID 114861531
1-(5-chlorothiophen-2-yl)-2-cyclobutylethanamine
CID 115863512

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine (CID 63404164) is 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine is CCC1CCC(N(C)C(c2ccc(Cl)s2)C(C)N)CC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine?
The InChIKey is VDEBSLNTMVKLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2S/c1-4-12-5-7-13(8-6-12)19(3)16(11(2)18)14-9-10-15(17)20-14/h9-13,16H,4-8,18H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine?
1-(5-chlorothiophen-2-yl)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine has a molecular weight of 314.93 g/mol, XLogP of 4.69, 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)-1-N-(4-ethylcyclohexyl)-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 63404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).