5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine

C16H15ClN2O — CID 115539870

IUPAC5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine
SMILESCc1ccc(CCc2nc3cc(Cl)c(N)cc3o2)cc1
InChIInChI=1S/C16H15ClN2O/c1-10-2-4-11(5-3-10)6-7-16-19-14-8-12(17)13(18)9-15(14)20-16/h2-5,8-9H,6-7,18H2,1H3
InChIKeyLMLLHVDNBDLXTI-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.16
Rot. Bonds3

About 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine

5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine (PubChem CID 115539870) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine
PubChem CID115539870
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine
SMILESCc1ccc(CCc2nc3cc(Cl)c(N)cc3o2)cc1
InChIInChI=1S/C16H15ClN2O/c1-10-2-4-11(5-3-10)6-7-16-19-14-8-12(17)13(18)9-15(14)20-16/h2-5,8-9H,6-7,18H2,1H3
InChIKeyLMLLHVDNBDLXTI-UHFFFAOYSA-N
XLogP4.16
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539598
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
(6-amino-5-chloro-1,3-benzoxazol-2-yl)methanol
CID 91636106
5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 115539881
5-chloro-2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539645
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
5-chloro-2-[2-(oxolan-2-yl)ethyl]-1,3-benzoxazol-6-amine
CID 113331588
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
CID 102696265
5-chloro-2-propan-2-yl-1,3-benzoxazol-6-amine
CID 115539699
3-(5,6-dichloro-1,3-benzoxazol-2-yl)propan-1-amine
CID 82232079
5-chloro-2-(3-chloro-2-methylphenyl)-1,3-benzoxazol-6-amine
CID 107096884

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine (CID 115539870) is 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine is Cc1ccc(CCc2nc3cc(Cl)c(N)cc3o2)cc1.
What is the InChIKey of 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine?
The InChIKey is LMLLHVDNBDLXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-10-2-4-11(5-3-10)6-7-16-19-14-8-12(17)13(18)9-15(14)20-16/h2-5,8-9H,6-7,18H2,1H3.
What are the key properties of 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine?
5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine has a molecular weight of 286.76 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115539870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).