3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine

C16H17N3O — CID 115126070

IUPAC3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine
SMILESCc1nc2ccc(CNc3c(C)cccc3N)cc2o1
InChIInChI=1S/C16H17N3O/c1-10-4-3-5-13(17)16(10)18-9-12-6-7-14-15(8-12)20-11(2)19-14/h3-8,18H,9,17H2,1-2H3
InChIKeyYQNLRIPNXAYFHR-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.64
Rot. Bonds3

About 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine

3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine (PubChem CID 115126070) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine
PubChem CID115126070
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine
SMILESCc1nc2ccc(CNc3c(C)cccc3N)cc2o1
InChIInChI=1S/C16H17N3O/c1-10-4-3-5-13(17)16(10)18-9-12-6-7-14-15(8-12)20-11(2)19-14/h3-8,18H,9,17H2,1-2H3
InChIKeyYQNLRIPNXAYFHR-UHFFFAOYSA-N
XLogP3.64
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine (CID 115126070) is 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine is Cc1nc2ccc(CNc3c(C)cccc3N)cc2o1.
What is the InChIKey of 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine?
The InChIKey is YQNLRIPNXAYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-10-4-3-5-13(17)16(10)18-9-12-6-7-14-15(8-12)20-11(2)19-14/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine?
3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115126070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).