N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine

C16H27ClN2S — CID 63504010

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
SMILESCCC1CCC(N(C)CCNCc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H27ClN2S/c1-3-13-4-6-14(7-5-13)19(2)11-10-18-12-15-8-9-16(17)20-15/h8-9,13-14,18H,3-7,10-12H2,1-2H3
InChIKeyDLDVWRKCQLJDDT-UHFFFAOYSA-N
MW314.93 g/mol
LogP4.39
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine

N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine (PubChem CID 63504010) has the molecular formula C16H27ClN2S and a molecular weight of 314.93 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
PubChem CID63504010
Molecular FormulaC16H27ClN2S
Molecular Weight314.93 g/mol
Exact Mass314.16
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
SMILESCCC1CCC(N(C)CCNCc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H27ClN2S/c1-3-13-4-6-14(7-5-13)19(2)11-10-18-12-15-8-9-16(17)20-15/h8-9,13-14,18H,3-7,10-12H2,1-2H3
InChIKeyDLDVWRKCQLJDDT-UHFFFAOYSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62554893
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propylethane-1,2-diamine
CID 62559997
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 63726347
N-[(5-chlorothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62557593
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554583
N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
CID 62554509
N'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
N-[[5-[(cyclopropylamino)methyl]thiophen-2-yl]methyl]-4-ethyl-N-methylcyclohexan-1-amine
CID 107555313
N'-cyclopropyl-N-[(4-ethylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62977559
N-cyclopropyl-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 61449433
N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine (CID 63504010) is N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine is CCC1CCC(N(C)CCNCc2ccc(Cl)s2)CC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine?
The InChIKey is DLDVWRKCQLJDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2S/c1-3-13-4-6-14(7-5-13)19(2)11-10-18-12-15-8-9-16(17)20-15/h8-9,13-14,18H,3-7,10-12H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine has a molecular weight of 314.93 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 63504010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).