1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine

C12H21ClN2S — CID 115581225

IUPAC1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine
SMILESCCN(CC)C(C)CNCc1ccc(Cl)s1
InChIInChI=1S/C12H21ClN2S/c1-4-15(5-2)10(3)8-14-9-11-6-7-12(13)16-11/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyKQXMETSGVUPXGS-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.22
Rot. Bonds7

About 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine

1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine (PubChem CID 115581225) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine
PubChem CID115581225
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC Name1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine
SMILESCCN(CC)C(C)CNCc1ccc(Cl)s1
InChIInChI=1S/C12H21ClN2S/c1-4-15(5-2)10(3)8-14-9-11-6-7-12(13)16-11/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyKQXMETSGVUPXGS-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-methylsulfinylpropan-1-amine
CID 115763950
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
2-N-[(5-chlorothiophen-2-yl)methyl]-1-N-ethyl-2-N-methylpropane-1,2-diamine
CID 62429792
1-N-[(5-chlorothiophen-2-yl)methyl]-2-methylheptane-1,6-diamine
CID 65295684
N-[[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 29047393
N-[[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]methyl]ethanamine
CID 107556200
N-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 62567503
1-(5-chlorothiophen-2-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724290
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103698467
5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 62047327

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine?
The IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine (CID 115581225) is 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine is CCN(CC)C(C)CNCc1ccc(Cl)s1.
What is the InChIKey of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine?
The InChIKey is KQXMETSGVUPXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-4-15(5-2)10(3)8-14-9-11-6-7-12(13)16-11/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine?
1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine has a molecular weight of 260.83 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 115581225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).