2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine

C16H16N2O — CID 28752287

IUPAC2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine
SMILESCc1cccc(CCc2nc3cccc(N)c3o2)c1
InChIInChI=1S/C16H16N2O/c1-11-4-2-5-12(10-11)8-9-15-18-14-7-3-6-13(17)16(14)19-15/h2-7,10H,8-9,17H2,1H3
InChIKeyZCPMGKVPCVBOSJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.50
Rot. Bonds3

About 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine

2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine (PubChem CID 28752287) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine
PubChem CID28752287
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine
SMILESCc1cccc(CCc2nc3cccc(N)c3o2)c1
InChIInChI=1S/C16H16N2O/c1-11-4-2-5-12(10-11)8-9-15-18-14-7-3-6-13(17)16(14)19-15/h2-7,10H,8-9,17H2,1H3
InChIKeyZCPMGKVPCVBOSJ-UHFFFAOYSA-N
XLogP3.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.50
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

2-ethyl-1,3-benzoxazol-7-amine
CID 28752253
2-[2-(3-methylphenyl)ethyl]pyridin-3-amine
CID 112716961
3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
CID 80502507
2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole
CID 62365336
4-methyl-3-[2-(3-methylphenyl)ethyl]-1,2-oxazol-5-amine
CID 62365708
2-methyl-5-[2-(3-methylphenyl)ethyl]aniline
CID 143291717
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine
CID 79883047
4-[2-(3-methylphenyl)ethyl]pyridin-2-amine
CID 56992770
2-[2-(3-methylphenyl)ethyl]quinoline
CID 71620221
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
N-methyl-2-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62365728
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine?
The IUPAC name of 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine (CID 28752287) is 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine.
What is the SMILES notation for 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine?
The canonical SMILES for 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine is Cc1cccc(CCc2nc3cccc(N)c3o2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine?
The InChIKey is ZCPMGKVPCVBOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-4-2-5-12(10-11)8-9-15-18-14-7-3-6-13(17)16(14)19-15/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine?
2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine has a molecular weight of 252.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine is sourced from PubChem (CID 28752287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).