N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride

C13H16Cl2N2O — CID 3049285

IUPACN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1ncc(-c2ccc(Cl)cc2)o1.Cl
InChIInChI=1S/C13H15ClN2O.ClH/c1-2-7-15-9-13-16-8-12(17-13)10-3-5-11(14)6-4-10;/h3-6,8,15H,2,7,9H2,1H3;1H
InChIKeyGPBKUSKSDWWECF-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.92
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride

N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride (PubChem CID 3049285) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride
PubChem CID3049285
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC NameN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1ncc(-c2ccc(Cl)cc2)o1.Cl
InChIInChI=1S/C13H15ClN2O.ClH/c1-2-7-15-9-13-16-8-12(17-13)10-3-5-11(14)6-4-10;/h3-6,8,15H,2,7,9H2,1H3;1H
InChIKeyGPBKUSKSDWWECF-UHFFFAOYSA-N
XLogP3.92
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.92
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-[[5-(3,4-dichlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184232
N-[[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81488017
N-[[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81460936
N-[[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65183984
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 82773781
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-N-ethylethanamine;hydrate;hydrochloride
CID 21152472
N-[[5-(2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184233
N-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184286
N-[[5-(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 79206694
N-[[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65183599
N-[[5-(3-fluoro-4-methylphenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65179112
N-[[5-(2-fluoro-3-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81478338

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride (CID 3049285) is N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride is CCCNCc1ncc(-c2ccc(Cl)cc2)o1.Cl.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride?
The InChIKey is GPBKUSKSDWWECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O.ClH/c1-2-7-15-9-13-16-8-12(17-13)10-3-5-11(14)6-4-10;/h3-6,8,15H,2,7,9H2,1H3;1H.
What are the key properties of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride?
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride has a molecular weight of 287.19 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 3049285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).