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

C16H21ClN2S — CID 63502732

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine
SMILESCc1ccc(N(C)CCNCc2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C16H21ClN2S/c1-12-4-6-15(13(2)10-12)19(3)9-8-18-11-14-5-7-16(17)20-14/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyIQJQLSKRXWOVSO-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.24
Rot. Bonds6

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

N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine (PubChem CID 63502732) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine
PubChem CID63502732
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine
SMILESCc1ccc(N(C)CCNCc2ccc(Cl)s2)c(C)c1
InChIInChI=1S/C16H21ClN2S/c1-12-4-6-15(13(2)10-12)19(3)9-8-18-11-14-5-7-16(17)20-14/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyIQJQLSKRXWOVSO-UHFFFAOYSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.24
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'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554583
N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 63726347
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'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline
CID 114054620
N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
CID 62554509
1-(5-chlorothiophen-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 55598709
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 63504010
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylphenyl)sulfonylethanamine
CID 106512373
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine (CID 63502732) is N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine is Cc1ccc(N(C)CCNCc2ccc(Cl)s2)c(C)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine?
The InChIKey is IQJQLSKRXWOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-12-4-6-15(13(2)10-12)19(3)9-8-18-11-14-5-7-16(17)20-14/h4-7,10,18H,8-9,11H2,1-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine has a molecular weight of 308.88 g/mol, XLogP of 4.24, 6 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'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 63502732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).