4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine

C13H19N3 — CID 117310008

IUPAC4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C13H19N3/c14-8-2-1-3-12-4-6-13(7-5-12)16-10-9-15-11-16/h4-7,11H,1-3,8-10,14H2
InChIKeySEZGKFSLBOHISY-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.82
Rot. Bonds5

About 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine

4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine (PubChem CID 117310008) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine
PubChem CID117310008
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(N2C=NCC2)cc1
InChIInChI=1S/C13H19N3/c14-8-2-1-3-12-4-6-13(7-5-12)16-10-9-15-11-16/h4-7,11H,1-3,8-10,14H2
InChIKeySEZGKFSLBOHISY-UHFFFAOYSA-N
XLogP1.82
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-[4-(pyrrolidin-1-ylmethyl)phenyl]butan-1-amine
CID 117337056
3-[4-(azepan-1-yl)phenyl]propan-1-amine
CID 28806979
1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one
CID 117371644
[4-(4-aminobutyl)phenyl]methanol
CID 11550093
4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117336301
4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine
CID 117377989
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]propan-1-amine
CID 82473964
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257
6-(4-fluorophenyl)hexan-1-amine
CID 18470415
10-(4-bromophenyl)decan-1-amine
CID 70564089
6-(4-propylphenyl)hexan-1-amine
CID 65300510

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine (CID 117310008) is 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine is NCCCCc1ccc(N2C=NCC2)cc1.
What is the InChIKey of 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine?
The InChIKey is SEZGKFSLBOHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c14-8-2-1-3-12-4-6-13(7-5-12)16-10-9-15-11-16/h4-7,11H,1-3,8-10,14H2.
What are the key properties of 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine?
4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine has a molecular weight of 217.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117310008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).