3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine

C12H14N2S — CID 62841671

IUPAC3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1)c1ccsc1
InChIInChI=1S/C12H14N2S/c1-9(10-5-6-15-8-10)14-12-4-2-3-11(13)7-12/h2-9,14H,13H2,1H3
InChIKeySSMCXONFQLPDIO-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.50
Rot. Bonds3

About 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine

3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine (PubChem CID 62841671) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine
PubChem CID62841671
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1)c1ccsc1
InChIInChI=1S/C12H14N2S/c1-9(10-5-6-15-8-10)14-12-4-2-3-11(13)7-12/h2-9,14H,13H2,1H3
InChIKeySSMCXONFQLPDIO-UHFFFAOYSA-N
XLogP3.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-thiophen-3-ylethyl)aniline
CID 62090283
3-amino-5-(1-thiophen-3-ylethylamino)benzenesulfonamide
CID 55122010
3-(2-methylpropoxy)-N-(1-thiophen-3-ylethyl)aniline
CID 62091231
3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine
CID 54965501
3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
3-butan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 55060246
N,N-dimethyl-3-(1-thiophen-3-ylethylamino)benzamide
CID 55032863
N-(1-thiophen-3-ylethyl)pyridin-3-amine
CID 62090458
N-ethyl-3-(1-thiophen-3-ylethylamino)benzamide
CID 55032381
3-[3-(1-thiophen-3-ylethylamino)phenyl]-1,3-oxazolidin-2-one
CID 62090156
(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide
CID 115344020
3-(1,3-oxazol-5-yl)-N-(1-thiophen-3-ylethyl)aniline
CID 62089304

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine (CID 62841671) is 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine is CC(Nc1cccc(N)c1)c1ccsc1.
What is the InChIKey of 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine?
The InChIKey is SSMCXONFQLPDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9(10-5-6-15-8-10)14-12-4-2-3-11(13)7-12/h2-9,14H,13H2,1H3.
What are the key properties of 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine?
3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine has a molecular weight of 218.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 62841671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).