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

C16H22N2O — CID 143117343

IUPACN-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine
SMILESC=C(CC1CC(c2ccccc2)=NO1)NCCCC
InChIInChI=1S/C16H22N2O/c1-3-4-10-17-13(2)11-15-12-16(18-19-15)14-8-6-5-7-9-14/h5-9,15,17H,2-4,10-12H2,1H3
InChIKeyBUXTTXFVMRERFB-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.47
Rot. Bonds7

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

N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine (PubChem CID 143117343) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine.

Molecular Properties

Compound NameN-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine
PubChem CID143117343
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine
SMILESC=C(CC1CC(c2ccccc2)=NO1)NCCCC
InChIInChI=1S/C16H22N2O/c1-3-4-10-17-13(2)11-15-12-16(18-19-15)14-8-6-5-7-9-14/h5-9,15,17H,2-4,10-12H2,1H3
InChIKeyBUXTTXFVMRERFB-UHFFFAOYSA-N
XLogP3.47
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.47
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

5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 46951196
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
(5R)-N-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503762
(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 93177694
(1S)-1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668475
(1R)-1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668474
(2R)-1-methoxy-3-[methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]propan-2-ol
CID 98629894
N-benzyl-2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 135973055
(1S)-1-phenyl-2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanol
CID 11471142
(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 93177696
3-[[2-[(5S)-3-[4-(N'-pentylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 101141990

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine?
The IUPAC name of N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine (CID 143117343) is N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine.
What is the SMILES notation for N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine?
The canonical SMILES for N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine is C=C(CC1CC(c2ccccc2)=NO1)NCCCC.
What is the InChIKey of N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine?
The InChIKey is BUXTTXFVMRERFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-10-17-13(2)11-15-12-16(18-19-15)14-8-6-5-7-9-14/h5-9,15,17H,2-4,10-12H2,1H3.
What are the key properties of N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine?
N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine has a molecular weight of 258.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)prop-1-en-2-yl]butan-1-amine is sourced from PubChem (CID 143117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).