2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine

C16H23N3O — CID 79965084

IUPAC2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine
SMILESCC(C)CCN(Cc1nc2cc(N)ccc2o1)C1CC1
InChIInChI=1S/C16H23N3O/c1-11(2)7-8-19(13-4-5-13)10-16-18-14-9-12(17)3-6-15(14)20-16/h3,6,9,11,13H,4-5,7-8,10,17H2,1-2H3
InChIKeyTYYISZZOCPSDDO-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.42
Rot. Bonds6

About 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine

2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine (PubChem CID 79965084) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine
PubChem CID79965084
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine
SMILESCC(C)CCN(Cc1nc2cc(N)ccc2o1)C1CC1
InChIInChI=1S/C16H23N3O/c1-11(2)7-8-19(13-4-5-13)10-16-18-14-9-12(17)3-6-15(14)20-16/h3,6,9,11,13H,4-5,7-8,10,17H2,1-2H3
InChIKeyTYYISZZOCPSDDO-UHFFFAOYSA-N
XLogP3.42
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)methyl-cyclopentylamino]acetamide
CID 79959943
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine
CID 78973840
2-[[methyl(oxolan-3-yl)amino]methyl]-1,3-benzoxazol-5-amine
CID 82732996
4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 78973855
2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890644
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79964226
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964568
2-[[1-methoxypropan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964731
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964395
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide
CID 106914591
2-[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]ethanol
CID 60967481
2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine (CID 79965084) is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine is CC(C)CCN(Cc1nc2cc(N)ccc2o1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine?
The InChIKey is TYYISZZOCPSDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11(2)7-8-19(13-4-5-13)10-16-18-14-9-12(17)3-6-15(14)20-16/h3,6,9,11,13H,4-5,7-8,10,17H2,1-2H3.
What are the key properties of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine?
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine has a molecular weight of 273.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79965084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).