N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine

C15H20ClN3 — CID 114854519

IUPACN-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1-n1cnc(C)c1C
InChIInChI=1S/C15H20ClN3/c1-4-7-17-9-13-5-6-14(16)8-15(13)19-10-18-11(2)12(19)3/h5-6,8,10,17H,4,7,9H2,1-3H3
InChIKeyVOVQDVJCRBPIDF-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.64
Rot. Bonds5

About N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114854519) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114854519
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC NameN-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1-n1cnc(C)c1C
InChIInChI=1S/C15H20ClN3/c1-4-7-17-9-13-5-6-14(16)8-15(13)19-10-18-11(2)12(19)3/h5-6,8,10,17H,4,7,9H2,1-3H3
InChIKeyVOVQDVJCRBPIDF-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.64
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-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854525
1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
CID 107086042
N-[[4-(4,5-dimethylimidazol-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62350576
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine
CID 114854911
N-[[6-(4,5-dimethylimidazol-1-yl)pyridazin-3-yl]methyl]propan-1-amine
CID 62351659
N-[1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62911199
N-[[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114851609
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62441973
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114849159
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine (CID 114854519) is N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1-n1cnc(C)c1C.
What is the InChIKey of N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is VOVQDVJCRBPIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-4-7-17-9-13-5-6-14(16)8-15(13)19-10-18-11(2)12(19)3/h5-6,8,10,17H,4,7,9H2,1-3H3.
What are the key properties of N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 277.80 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114854519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).