6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one

C16H15ClN2O2 — CID 107096405

IUPAC6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)c1cccc(Cl)c1C
InChIInChI=1S/C16H15ClN2O2/c1-9-11(4-3-5-12(9)17)15(18-2)10-6-7-13-14(8-10)21-16(20)19-13/h3-8,15,18H,1-2H3,(H,19,20)
InChIKeyYWBAGKIMLPQXFK-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.39
Rot. Bonds3

About 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one

6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 107096405) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID107096405
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2[nH]c(=O)oc2c1)c1cccc(Cl)c1C
InChIInChI=1S/C16H15ClN2O2/c1-9-11(4-3-5-12(9)17)15(18-2)10-6-7-13-14(8-10)21-16(20)19-13/h3-8,15,18H,1-2H3,(H,19,20)
InChIKeyYWBAGKIMLPQXFK-UHFFFAOYSA-N
XLogP3.39
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
6-[(3-methoxyphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486103
6-[(3,5-difluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486093
1-(3-chloro-2-methylphenyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 107096375
6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486083
6-[ethylamino-(2-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43492593
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[(2-fluoro-3-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81477930
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
1-(1-benzofuran-2-yl)-1-(3-chloro-2-methylphenyl)-N-methylmethanamine
CID 107103108
6-[ethylamino(thiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 43492554

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 107096405) is 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one is CNC(c1ccc2[nH]c(=O)oc2c1)c1cccc(Cl)c1C.
What is the InChIKey of 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YWBAGKIMLPQXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-9-11(4-3-5-12(9)17)15(18-2)10-6-7-13-14(8-10)21-16(20)19-13/h3-8,15,18H,1-2H3,(H,19,20).
What are the key properties of 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 302.76 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 107096405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).