4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine

C13H18N2O — CID 117311328

IUPAC4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccccc1C1=NCCO1
InChIInChI=1S/C13H18N2O/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-2,5,7H,3-4,6,8-10,14H2
InChIKeyCHDZJXUBTTVGKP-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.74
Rot. Bonds5

About 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine

4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine (PubChem CID 117311328) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine
PubChem CID117311328
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccccc1C1=NCCO1
InChIInChI=1S/C13H18N2O/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-2,5,7H,3-4,6,8-10,14H2
InChIKeyCHDZJXUBTTVGKP-UHFFFAOYSA-N
XLogP1.74
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.74
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

2-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]acetonitrile
CID 84770011
2-biphenylen-1-yl-4,5-dihydro-1,3-oxazole
CID 174622186
4-(2,3-dihydro-1-benzofuran-4-yl)butan-1-amine
CID 117282588
2-[2-(piperidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 117363142
2-[2-(9H-thioxanthen-9-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 70352562
2-chloro-N'-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]ethanimidamide
CID 169367566
3-[2-(2-fluorophenyl)phenyl]propan-1-amine
CID 170878786
2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole
CID 169354028
4-[2-(oxan-4-yl)phenyl]butan-1-amine
CID 117339355
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
2-(2,3,4-trifluorophenyl)-4,5-dihydro-1,3-oxazole
CID 102025470
2-[2-[2-(4,5-dihydro-1,3-oxazol-2-yl)-6-methylphenyl]-3-methylphenyl]-4,5-dihydro-1,3-oxazole;2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylphenyl]-3-methylphenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 159403755

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine (CID 117311328) is 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine is NCCCCc1ccccc1C1=NCCO1.
What is the InChIKey of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine?
The InChIKey is CHDZJXUBTTVGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-2,5,7H,3-4,6,8-10,14H2.
What are the key properties of 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine?
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine has a molecular weight of 218.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117311328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).