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

C15H19ClN2S — CID 62554583

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(N(C)CCNCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H19ClN2S/c1-12-3-5-13(6-4-12)18(2)10-9-17-11-14-7-8-15(16)19-14/h3-8,17H,9-11H2,1-2H3
InChIKeyRKWSFUTZYPAAKP-UHFFFAOYSA-N
MW294.85 g/mol
LogP3.94
Rot. Bonds6

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

N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine (PubChem CID 62554583) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
PubChem CID62554583
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(N(C)CCNCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H19ClN2S/c1-12-3-5-13(6-4-12)18(2)10-9-17-11-14-7-8-15(16)19-14/h3-8,17H,9-11H2,1-2H3
InChIKeyRKWSFUTZYPAAKP-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 63502732
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-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62553661
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylphenyl)sulfonylethanamine
CID 106512373
N'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
CID 62554509
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-methoxyethanamine
CID 28565625
N-[(5-chlorothiophen-2-yl)methyl]-N'-cyclopropyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62554893

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine (CID 62554583) is N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine is Cc1ccc(N(C)CCNCc2ccc(Cl)s2)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
The InChIKey is RKWSFUTZYPAAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-12-3-5-13(6-4-12)18(2)10-9-17-11-14-7-8-15(16)19-14/h3-8,17H,9-11H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine has a molecular weight of 294.85 g/mol, XLogP of 3.94, 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'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 62554583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).