N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine

C12H16ClN3S — CID 66149748

IUPACN-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cncn1Cc1ccc(Cl)s1
InChIInChI=1S/C12H16ClN3S/c1-9(2)15-6-10-5-14-8-16(10)7-11-3-4-12(13)17-11/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyQSHATJFNBBREAB-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.14
Rot. Bonds5

About N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine

N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine (PubChem CID 66149748) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine
PubChem CID66149748
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cncn1Cc1ccc(Cl)s1
InChIInChI=1S/C12H16ClN3S/c1-9(2)15-6-10-5-14-8-16(10)7-11-3-4-12(13)17-11/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyQSHATJFNBBREAB-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine (CID 66149748) is N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cncn1Cc1ccc(Cl)s1.
What is the InChIKey of N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The InChIKey is QSHATJFNBBREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-9(2)15-6-10-5-14-8-16(10)7-11-3-4-12(13)17-11/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine?
N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine has a molecular weight of 269.80 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-chlorothiophen-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66149748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).