(4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine

C14H18N2O — CID 22294970

IUPAC(4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine
SMILESc1ccc(NC2=NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C14H18N2O/c1-2-7-12(8-3-1)16-14-15-10-11-6-4-5-9-13(11)17-14/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)/t11-,13+/m1/s1
InChIKeyLUNKCLXURLIUPC-YPMHNXCESA-N
MW230.31 g/mol
LogP3.04
Rot. Bonds1

About (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine

(4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine (PubChem CID 22294970) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine
PubChem CID22294970
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine
SMILESc1ccc(NC2=NC[C@H]3CCCC[C@@H]3O2)cc1
InChIInChI=1S/C14H18N2O/c1-2-7-12(8-3-1)16-14-15-10-11-6-4-5-9-13(11)17-14/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)/t11-,13+/m1/s1
InChIKeyLUNKCLXURLIUPC-YPMHNXCESA-N
XLogP3.04
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine with MolForge

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Related Compounds

(3aR,6aS)-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-amine
CID 7343145
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 101459378
cis-(1R,2S)-1-N,2-N-diphenylcyclohexane-1,2-diamine
CID 142660752
(2E,3aS,7aR)-2-benzylidene-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 14956068
5-methyl-N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 57292286
(5S)-1-(cyclohexylmethyl)-5-methyl-N-phenyl-4,5-dihydroimidazol-2-amine
CID 24856305
N-phenyl-5-oxa-3-azatricyclo[6.2.1.02,7]undec-3-en-4-amine
CID 564702
(4aS,8aS)-3-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-3-ium
CID 134918458
2-cycloheptyl-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114712054
4,4,6-trimethyl-N-phenyl-5,6-dihydro-1,3-oxazin-2-amine;hydrochloride
CID 3055513
(3aR,7aS)-2,2,2-triphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole
CID 13494364
(2R,4aS,8aR)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 134961607

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine?
The IUPAC name of (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine (CID 22294970) is (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine.
What is the SMILES notation for (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine?
The canonical SMILES for (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine is c1ccc(NC2=NC[C@H]3CCCC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine?
The InChIKey is LUNKCLXURLIUPC-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-7-12(8-3-1)16-14-15-10-11-6-4-5-9-13(11)17-14/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)/t11-,13+/m1/s1.
What are the key properties of (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine?
(4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine has a molecular weight of 230.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-2-amine is sourced from PubChem (CID 22294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).