N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine

C13H17N3 — CID 53397214

IUPACN-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine
SMILESCn1cncc1CNCCc1ccccc1
InChIInChI=1S/C13H17N3/c1-16-11-15-10-13(16)9-14-8-7-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3
InChIKeyVZNBQIZZBJBYRC-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.75
Rot. Bonds5

About N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine

N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine (PubChem CID 53397214) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine
PubChem CID53397214
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine
SMILESCn1cncc1CNCCc1ccccc1
InChIInChI=1S/C13H17N3/c1-16-11-15-10-13(16)9-14-8-7-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3
InChIKeyVZNBQIZZBJBYRC-UHFFFAOYSA-N
XLogP1.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.75
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-[(3-methylimidazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 63000421
(2R)-2-[(3-methylimidazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 104922833
N-ethyl-N'-[(3-methylimidazol-4-yl)methyl]propane-1,3-diamine
CID 103510883
N-[(3-methylimidazol-4-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 63031421
3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 66116451
N'-[(3-methylimidazol-4-yl)methyl]-N-propylpropane-1,3-diamine
CID 103510884
N-[(3-propylimidazol-4-yl)methyl]-2-pyridin-3-ylethanamine
CID 66131160
2-(cyclopenten-1-yl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 103845310
(E)-N-[(3-methylimidazol-4-yl)methyl]pent-3-en-1-amine
CID 115628974
2-cyclopropyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 66118770
2-(cyclohexen-1-yl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62998599
N-benzyl-2-(5-methylimidazol-1-yl)ethanamine
CID 18722767

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine (CID 53397214) is N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine is Cn1cncc1CNCCc1ccccc1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine?
The InChIKey is VZNBQIZZBJBYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-16-11-15-10-13(16)9-14-8-7-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine?
N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine has a molecular weight of 215.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 53397214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).