N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline

C14H18N2O — CID 166227222

IUPACN-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline
SMILESCCCCNc1cccc(-c2ncco2)c1C
InChIInChI=1S/C14H18N2O/c1-3-4-8-15-13-7-5-6-12(11(13)2)14-16-9-10-17-14/h5-7,9-10,15H,3-4,8H2,1-2H3
InChIKeyVHECJHXIPZDZLH-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.86
Rot. Bonds5

About N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline

N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline (PubChem CID 166227222) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline.

Molecular Properties

Compound NameN-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline
PubChem CID166227222
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline
SMILESCCCCNc1cccc(-c2ncco2)c1C
InChIInChI=1S/C14H18N2O/c1-3-4-8-15-13-7-5-6-12(11(13)2)14-16-9-10-17-14/h5-7,9-10,15H,3-4,8H2,1-2H3
InChIKeyVHECJHXIPZDZLH-UHFFFAOYSA-N
XLogP3.86
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline?
The IUPAC name of N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline (CID 166227222) is N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline.
What is the SMILES notation for N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline?
The canonical SMILES for N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline is CCCCNc1cccc(-c2ncco2)c1C.
What is the InChIKey of N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline?
The InChIKey is VHECJHXIPZDZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-4-8-15-13-7-5-6-12(11(13)2)14-16-9-10-17-14/h5-7,9-10,15H,3-4,8H2,1-2H3.
What are the key properties of N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline?
N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-3-(1,3-oxazol-2-yl)aniline is sourced from PubChem (CID 166227222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).