(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine

C14H18N2O — CID 115065638

IUPAC(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine
SMILESNCC1CCC2OC(c3ccccc3)=NC2C1
InChIInChI=1S/C14H18N2O/c15-9-10-6-7-13-12(8-10)16-14(17-13)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,15H2
InChIKeyMKUNVYIIJMTHCJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.96
Rot. Bonds2

About (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine

(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine (PubChem CID 115065638) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine.

Molecular Properties

Compound Name(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine
PubChem CID115065638
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine
SMILESNCC1CCC2OC(c3ccccc3)=NC2C1
InChIInChI=1S/C14H18N2O/c15-9-10-6-7-13-12(8-10)16-14(17-13)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,15H2
InChIKeyMKUNVYIIJMTHCJ-UHFFFAOYSA-N
XLogP1.96
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
CID 115066343
[2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methanamine
CID 115066286
2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
CID 10584792
2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065723
3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine
CID 115065804
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066356
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050906
[(1R,3S)-3-phenylcyclopentyl]methanamine
CID 95435358
[(1S,3R)-3-phenylcyclopentyl]methanamine
CID 95435355
4,5-difluoro-2-phenyl-4,5-dihydro-1,3-oxazole
CID 101174791
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299
[4-(2,2-diphenylethyl)cyclohexyl]methanamine
CID 154511159

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine?
The IUPAC name of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine (CID 115065638) is (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine.
What is the SMILES notation for (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine?
The canonical SMILES for (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine is NCC1CCC2OC(c3ccccc3)=NC2C1.
What is the InChIKey of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine?
The InChIKey is MKUNVYIIJMTHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c15-9-10-6-7-13-12(8-10)16-14(17-13)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,15H2.
What are the key properties of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine?
(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine has a molecular weight of 230.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine is sourced from PubChem (CID 115065638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).