N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine

C12H16ClN3S — CID 107978081

IUPACN-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)cn1)c1sccc1Cl
InChIInChI=1S/C12H16ClN3S/c1-3-5-14-11(10-7-16(2)8-15-10)12-9(13)4-6-17-12/h4,6-8,11,14H,3,5H2,1-2H3
InChIKeyJBCKXVKOTJVCAO-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.22
Rot. Bonds5

About N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 107978081) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
PubChem CID107978081
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)cn1)c1sccc1Cl
InChIInChI=1S/C12H16ClN3S/c1-3-5-14-11(10-7-16(2)8-15-10)12-9(13)4-6-17-12/h4,6-8,11,14H,3,5H2,1-2H3
InChIKeyJBCKXVKOTJVCAO-UHFFFAOYSA-N
XLogP3.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorothiophen-2-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107978079
N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
CID 107360108
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107976854
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977704
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
N-[(3-chlorothiophen-2-yl)-thieno[3,2-b]pyridin-6-ylmethyl]propan-1-amine
CID 107360052
N-[(3-chlorothiophen-2-yl)-quinoxalin-5-ylmethyl]propan-1-amine
CID 107361665
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 80529576
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107973322

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine (CID 107978081) is N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine is CCCNC(c1cn(C)cn1)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The InChIKey is JBCKXVKOTJVCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-3-5-14-11(10-7-16(2)8-15-10)12-9(13)4-6-17-12/h4,6-8,11,14H,3,5H2,1-2H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine has a molecular weight of 269.80 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 107978081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).