N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine

C12H16ClN3S — CID 62222165

IUPACN-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1ccc(Cl)s1
InChIInChI=1S/C12H16ClN3S/c1-2-5-14-8-12-15-6-7-16(12)9-10-3-4-11(13)17-10/h3-4,6-7,14H,2,5,8-9H2,1H3
InChIKeyCOBKQMRWXFMNGC-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.15
Rot. Bonds6

About N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine

N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine (PubChem CID 62222165) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
PubChem CID62222165
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1ccc(Cl)s1
InChIInChI=1S/C12H16ClN3S/c1-2-5-14-8-12-15-6-7-16(12)9-10-3-4-11(13)17-10/h3-4,6-7,14H,2,5,8-9H2,1H3
InChIKeyCOBKQMRWXFMNGC-UHFFFAOYSA-N
XLogP3.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.15
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

N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]-2-methoxyethanamine
CID 66403049
N-[[1-[(2,6-dichlorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048807
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
N-[[1-[(5-ethylthiophen-2-yl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 66402303
N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 103038794
N-[[1-[(2,5-dimethylphenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048661
N-[[1-[(2,4,6-trimethylphenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62549303
N-[[5-[(2-ethylimidazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 55073284
N-[[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]methyl]propan-1-amine
CID 66188581
N-[(1-decylimidazol-2-yl)methyl]propan-1-amine
CID 63409141
N-[(1-hexylimidazol-2-yl)methyl]propan-1-amine
CID 62221809
N-propyl-2-[2-(propylaminomethyl)imidazol-1-yl]acetamide
CID 55048710

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine (CID 62222165) is N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine is CCCNCc1nccn1Cc1ccc(Cl)s1.
What is the InChIKey of N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is COBKQMRWXFMNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-2-5-14-8-12-15-6-7-16(12)9-10-3-4-11(13)17-10/h3-4,6-7,14H,2,5,8-9H2,1H3.
What are the key properties of N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine?
N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 269.80 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62222165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).