2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine

C14H17N3O — CID 114462412

IUPAC2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCC1=CCN(Cc2nc3cc(N)ccc3o2)CC1
InChIInChI=1S/C14H17N3O/c1-10-4-6-17(7-5-10)9-14-16-12-8-11(15)2-3-13(12)18-14/h2-4,8H,5-7,9,15H2,1H3
InChIKeyMUUMIYOWBZQVEY-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.56
Rot. Bonds2

About 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine

2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 114462412) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID114462412
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCC1=CCN(Cc2nc3cc(N)ccc3o2)CC1
InChIInChI=1S/C14H17N3O/c1-10-4-6-17(7-5-10)9-14-16-12-8-11(15)2-3-13(12)18-14/h2-4,8H,5-7,9,15H2,1H3
InChIKeyMUUMIYOWBZQVEY-UHFFFAOYSA-N
XLogP2.56
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine (CID 114462412) is 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine is CC1=CCN(Cc2nc3cc(N)ccc3o2)CC1.
What is the InChIKey of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is MUUMIYOWBZQVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-4-6-17(7-5-10)9-14-16-12-8-11(15)2-3-13(12)18-14/h2-4,8H,5-7,9,15H2,1H3.
What are the key properties of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine?
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 243.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 114462412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).