5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

C11H20N2O — CID 140510356

IUPAC5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
SMILESCC(C)CC1CCC2OC(N)=NC2C1
InChIInChI=1S/C11H20N2O/c1-7(2)5-8-3-4-10-9(6-8)13-11(12)14-10/h7-10H,3-6H2,1-2H3,(H2,12,13)
InChIKeyLCLIXKTVSFAQBN-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.91
Rot. Bonds2

About 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine (PubChem CID 140510356) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
PubChem CID140510356
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
SMILESCC(C)CC1CCC2OC(N)=NC2C1
InChIInChI=1S/C11H20N2O/c1-7(2)5-8-3-4-10-9(6-8)13-11(12)14-10/h7-10H,3-6H2,1-2H3,(H2,12,13)
InChIKeyLCLIXKTVSFAQBN-UHFFFAOYSA-N
XLogP1.91
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

[3-(2-methylpropyl)cyclopentyl]methanol
CID 90809607
(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine
CID 115065638
1-(2-methylpropyl)-3-propylcyclopentane
CID 14325896
(2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methanamine
CID 115066365
2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159402972
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
(1S)-1-methyl-3-(2-methylpropyl)cyclohexane
CID 140722932
N-ethyl-3-(2-methylpropyl)cyclopentan-1-amine
CID 64504045
1-cyclopropyl-4-methylpentan-2-amine
CID 62753020
2-[(4-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065981
(1R,5S,6R)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 141417284
methane;2-methylpropylcyclopentane
CID 161254337

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine (CID 140510356) is 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine is CC(C)CC1CCC2OC(N)=NC2C1.
What is the InChIKey of 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The InChIKey is LCLIXKTVSFAQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-7(2)5-8-3-4-10-9(6-8)13-11(12)14-10/h7-10H,3-6H2,1-2H3,(H2,12,13).
What are the key properties of 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine has a molecular weight of 196.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 140510356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).