N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine

C14H25ClN2S — CID 62554509

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
SMILESCC(N(C)CCNCc1ccc(Cl)s1)C(C)(C)C
InChIInChI=1S/C14H25ClN2S/c1-11(14(2,3)4)17(5)9-8-16-10-12-6-7-13(15)18-12/h6-7,11,16H,8-10H2,1-5H3
InChIKeyXMWMWWZNJNSYON-UHFFFAOYSA-N
MW288.89 g/mol
LogP3.86
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine

N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine (PubChem CID 62554509) has the molecular formula C14H25ClN2S and a molecular weight of 288.89 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
PubChem CID62554509
Molecular FormulaC14H25ClN2S
Molecular Weight288.89 g/mol
Exact Mass288.14
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
SMILESCC(N(C)CCNCc1ccc(Cl)s1)C(C)(C)C
InChIInChI=1S/C14H25ClN2S/c1-11(14(2,3)4)17(5)9-8-16-10-12-6-7-13(15)18-12/h6-7,11,16H,8-10H2,1-5H3
InChIKeyXMWMWWZNJNSYON-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.89
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

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,3,3-trimethyl-N-[[5-(propylaminomethyl)thiophen-2-yl]methyl]butan-2-amine
CID 107556145
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
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'-(4-methylphenyl)ethane-1,2-diamine
CID 62554583
N'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570073
N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904677
N-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 62567503
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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine (CID 62554509) is N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine is CC(N(C)CCNCc1ccc(Cl)s1)C(C)(C)C.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine?
The InChIKey is XMWMWWZNJNSYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2S/c1-11(14(2,3)4)17(5)9-8-16-10-12-6-7-13(15)18-12/h6-7,11,16H,8-10H2,1-5H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine has a molecular weight of 288.89 g/mol, XLogP of 3.86, 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'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62554509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).