2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine

C15H16N4O — CID 79995079

IUPAC2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCN(Cc1ccncc1)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C15H16N4O/c1-19(9-11-4-6-17-7-5-11)10-15-18-13-3-2-12(16)8-14(13)20-15/h2-8H,9-10,16H2,1H3
InChIKeyPBUSAWAAUWSIAR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.44
Rot. Bonds4

About 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine

2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine (PubChem CID 79995079) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
PubChem CID79995079
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCN(Cc1ccncc1)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C15H16N4O/c1-19(9-11-4-6-17-7-5-11)10-15-18-13-3-2-12(16)8-14(13)20-15/h2-8H,9-10,16H2,1H3
InChIKeyPBUSAWAAUWSIAR-UHFFFAOYSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890561
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine
CID 79994684
2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996148
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine
CID 79959763
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
2-[[ethyl(2-methylpropyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79994769
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine
CID 96604124

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine (CID 79995079) is 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine is CN(Cc1ccncc1)Cc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine?
The InChIKey is PBUSAWAAUWSIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-19(9-11-4-6-17-7-5-11)10-15-18-13-3-2-12(16)8-14(13)20-15/h2-8H,9-10,16H2,1H3.
What are the key properties of 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine?
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine has a molecular weight of 268.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79995079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).