2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine

C15H15N3O — CID 79885847

IUPAC2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCc1ccccc1CNc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H15N3O/c1-10-4-2-3-5-11(10)9-17-15-18-13-8-12(16)6-7-14(13)19-15/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyBQZMLUGJDCCQQB-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.33
Rot. Bonds3

About 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine

2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 79885847) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
PubChem CID79885847
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCc1ccccc1CNc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H15N3O/c1-10-4-2-3-5-11(10)9-17-15-18-13-8-12(16)6-7-14(13)19-15/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyBQZMLUGJDCCQQB-UHFFFAOYSA-N
XLogP3.33
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 114698429
2-N-[(2-chlorophenyl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79890765
2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,6-diamine
CID 114698387
2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885014
2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890874
2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
CID 106393409
4-N-[(2-methylphenyl)methyl]quinazoline-4,7-diamine
CID 65336916
2-N-(2-chloro-6-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890897
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,3-benzoxazole-2,5-diamine
CID 79885011
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine (CID 79885847) is 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine is Cc1ccccc1CNc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is BQZMLUGJDCCQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-4-2-3-5-11(10)9-17-15-18-13-8-12(16)6-7-14(13)19-15/h2-8H,9,16H2,1H3,(H,17,18).
What are the key properties of 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine?
2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 253.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79885847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).