N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine

C14H18ClN3 — CID 106719188

IUPACN-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H18ClN3/c1-2-7-16-8-14-10-18(11-17-14)9-12-3-5-13(15)6-4-12/h3-6,10-11,16H,2,7-9H2,1H3
InChIKeyCBIDFLGXEYLPBG-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.08
Rot. Bonds6

About N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine

N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine (PubChem CID 106719188) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
PubChem CID106719188
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H18ClN3/c1-2-7-16-8-14-10-18(11-17-14)9-12-3-5-13(15)6-4-12/h3-6,10-11,16H,2,7-9H2,1H3
InChIKeyCBIDFLGXEYLPBG-UHFFFAOYSA-N
XLogP3.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2,6-difluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719254
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719100
3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 106719183
N-[2-(1-benzylimidazol-4-yl)ethyl]propan-1-amine
CID 79985350
N-[2-[1-[(2,4-dichlorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 79986003
2-methoxy-N-[[1-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720538
N-[[1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719161
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720459
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106718946
N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720607
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719105
3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol
CID 106719229

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine (CID 106719188) is N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is CBIDFLGXEYLPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-2-7-16-8-14-10-18(11-17-14)9-12-3-5-13(15)6-4-12/h3-6,10-11,16H,2,7-9H2,1H3.
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine?
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 106719188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).