N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine

C13H18N2O — CID 101213990

IUPACN-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
SMILESCCCCNC1COC(c2ccccc2)=N1
InChIInChI=1S/C13H18N2O/c1-2-3-9-14-12-10-16-13(15-12)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeySSSHYCZCXKFTCM-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.18
Rot. Bonds5

About N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine

N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine (PubChem CID 101213990) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine.

Molecular Properties

Compound NameN-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
PubChem CID101213990
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC NameN-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
SMILESCCCCNC1COC(c2ccccc2)=N1
InChIInChI=1S/C13H18N2O/c1-2-3-9-14-12-10-16-13(15-12)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeySSSHYCZCXKFTCM-UHFFFAOYSA-N
XLogP2.18
TPSA33.62 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 ≤ 52.18
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

4-(decoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 142009009
(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 10025678
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
N-benzyl-2-(2-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-amine
CID 101213991
(4S)-4-ethenyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 164674345
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047
(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide
CID 56850905
methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
CID 10561491
(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
CID 46702810
4-(1,3-dioxolan-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 10998512
(4S)-2-phenyl-4-(2-phenylselanylethyl)-4,5-dihydro-1,3-oxazole
CID 11681470

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine?
The IUPAC name of N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine (CID 101213990) is N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine.
What is the SMILES notation for N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine?
The canonical SMILES for N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine is CCCCNC1COC(c2ccccc2)=N1.
What is the InChIKey of N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine?
The InChIKey is SSSHYCZCXKFTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-3-9-14-12-10-16-13(15-12)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3.
What are the key properties of N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine?
N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine has a molecular weight of 218.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine is sourced from PubChem (CID 101213990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).