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

C16H23N3 — CID 62441973

IUPACN-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Cn1cnc(C)c1C
InChIInChI=1S/C16H23N3/c1-4-9-17-10-15-7-5-6-8-16(15)11-19-12-18-13(2)14(19)3/h5-8,12,17H,4,9-11H2,1-3H3
InChIKeyMRNNRXDVQYPXLI-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.05
Rot. Bonds6

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

N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine (PubChem CID 62441973) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine
PubChem CID62441973
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC NameN-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Cn1cnc(C)c1C
InChIInChI=1S/C16H23N3/c1-4-9-17-10-15-7-5-6-8-16(15)11-19-12-18-13(2)14(19)3/h5-8,12,17H,4,9-11H2,1-3H3
InChIKeyMRNNRXDVQYPXLI-UHFFFAOYSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine (CID 62441973) is N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine is CCCNCc1ccccc1Cn1cnc(C)c1C.
What is the InChIKey of N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is MRNNRXDVQYPXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-9-17-10-15-7-5-6-8-16(15)11-19-12-18-13(2)14(19)3/h5-8,12,17H,4,9-11H2,1-3H3.
What are the key properties of N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine?
N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62441973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).