N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

C17H23ClN2O — CID 46220080

IUPACN-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H23ClN2O/c1-3-4-5-6-13(2)19-11-16-12-21-17(20-16)14-7-9-15(18)10-8-14/h7-10,12-13,19H,3-6,11H2,1-2H3
InChIKeyLOJMUTSAGSEHIX-UHFFFAOYSA-N
MW306.84 g/mol
LogP5.05
Rot. Bonds8

About N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine

N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (PubChem CID 46220080) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
PubChem CID46220080
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC NameN-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1coc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H23ClN2O/c1-3-4-5-6-13(2)19-11-16-12-21-17(20-16)14-7-9-15(18)10-8-14/h7-10,12-13,19H,3-6,11H2,1-2H3
InChIKeyLOJMUTSAGSEHIX-UHFFFAOYSA-N
XLogP5.05
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.84
LogP ≤ 55.05
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

N-[[2-[4-(4-methoxyphenoxy)phenyl]-1,3-oxazol-4-yl]methyl]heptan-2-amine
CID 56683848
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]pentan-2-amine
CID 56682845
(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid
CID 83193093
N-[(5-chloro-2-pyridinyl)methyl]heptan-2-amine
CID 115906670
1-(4-chlorophenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 112812779
N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 60682858
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylbutan-2-amine
CID 56677220
(2R)-N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95277243
N-(pyridin-2-ylmethyl)octan-2-amine
CID 43085262
3-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 84588911
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 109388558
N-(pyridazin-3-ylmethyl)heptan-2-amine
CID 106895304

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The IUPAC name of N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine (CID 46220080) is N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The canonical SMILES for N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is CCCCCC(C)NCc1coc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
The InChIKey is LOJMUTSAGSEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-3-4-5-6-13(2)19-11-16-12-21-17(20-16)14-7-9-15(18)10-8-14/h7-10,12-13,19H,3-6,11H2,1-2H3.
What are the key properties of N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine?
N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine has a molecular weight of 306.84 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]heptan-2-amine is sourced from PubChem (CID 46220080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).