N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine

C12H16ClN3S — CID 114140354

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine
SMILESClc1ccc(CCNCCCn2ccnc2)s1
InChIInChI=1S/C12H16ClN3S/c13-12-3-2-11(17-12)4-6-14-5-1-8-16-9-7-15-10-16/h2-3,7,9-10,14H,1,4-6,8H2
InChIKeyGTBJNQVCPVGSQI-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.82
Rot. Bonds7

About N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine

N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 114140354) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID114140354
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine
SMILESClc1ccc(CCNCCCn2ccnc2)s1
InChIInChI=1S/C12H16ClN3S/c13-12-3-2-11(17-12)4-6-14-5-1-8-16-9-7-15-10-16/h2-3,7,9-10,14H,1,4-6,8H2
InChIKeyGTBJNQVCPVGSQI-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
5-[2-(5-chlorothiophen-2-yl)ethylamino]pentan-1-ol
CID 106046424
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylsulfonylpropan-1-amine
CID 106046353
2-(5-chlorothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103641324
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
N'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylpentan-1-amine
CID 102671613
N-[(3,5-dichlorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 60788679
N-[(4-cyclopropylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 79978907
3-imidazol-1-yl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 80689787
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine (CID 114140354) is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine is Clc1ccc(CCNCCCn2ccnc2)s1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is GTBJNQVCPVGSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c13-12-3-2-11(17-12)4-6-14-5-1-8-16-9-7-15-10-16/h2-3,7,9-10,14H,1,4-6,8H2.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine?
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 269.80 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 114140354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).