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

C17H23N3O — CID 114462071

IUPAC2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine
SMILESCC(C)(C)C1=CCN(Cc2nc3ccc(N)cc3o2)CC1
InChIInChI=1S/C17H23N3O/c1-17(2,3)12-6-8-20(9-7-12)11-16-19-14-5-4-13(18)10-15(14)21-16/h4-6,10H,7-9,11,18H2,1-3H3
InChIKeyXSGRXPJPLCCOPS-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.59
Rot. Bonds2

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

2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine (PubChem CID 114462071) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine
PubChem CID114462071
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine
SMILESCC(C)(C)C1=CCN(Cc2nc3ccc(N)cc3o2)CC1
InChIInChI=1S/C17H23N3O/c1-17(2,3)12-6-8-20(9-7-12)11-16-19-14-5-4-13(18)10-15(14)21-16/h4-6,10H,7-9,11,18H2,1-3H3
InChIKeyXSGRXPJPLCCOPS-UHFFFAOYSA-N
XLogP3.59
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.59
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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Related Compounds

2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine
CID 114461907
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 114462412
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
CID 103530830
2-[(2-ethylmorpholin-4-yl)methyl]-1,3-benzoxazol-6-amine
CID 79994676
2-(oxazinan-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 113375424
2-tert-butyl-1,3-benzoxazol-6-amine
CID 39112039
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one
CID 79998608
2-(8-azaspiro[4.5]decan-8-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959976
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-4-amine
CID 114462231
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 79996077

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine (CID 114462071) is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine is CC(C)(C)C1=CCN(Cc2nc3ccc(N)cc3o2)CC1.
What is the InChIKey of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine?
The InChIKey is XSGRXPJPLCCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2,3)12-6-8-20(9-7-12)11-16-19-14-5-4-13(18)10-15(14)21-16/h4-6,10H,7-9,11,18H2,1-3H3.
What are the key properties of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine?
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine has a molecular weight of 285.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 114462071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).