2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine

C14H17BrN2O — CID 115065887

IUPAC2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
SMILESNC1CCC2OC(Cc3cccc(Br)c3)=NC2C1
InChIInChI=1S/C14H17BrN2O/c15-10-3-1-2-9(6-10)7-14-17-12-8-11(16)4-5-13(12)18-14/h1-3,6,11-13H,4-5,7-8,16H2
InChIKeyCQOANZCEXOSEET-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.67
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine

2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine (PubChem CID 115065887) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
PubChem CID115065887
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
SMILESNC1CCC2OC(Cc3cccc(Br)c3)=NC2C1
InChIInChI=1S/C14H17BrN2O/c15-10-3-1-2-9(6-10)7-14-17-12-8-11(16)4-5-13(12)18-14/h1-3,6,11-13H,4-5,7-8,16H2
InChIKeyCQOANZCEXOSEET-UHFFFAOYSA-N
XLogP2.67
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-ol
CID 115066395
3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol
CID 115065456
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine
CID 115066599
2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
CID 115061150
2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
CID 115065670
3-(3-bromophenyl)cyclopentan-1-amine
CID 82129934
3-[[(3-bromophenyl)methylamino]methyl]cyclobutan-1-amine
CID 115214133
3-amino-N-[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119752437
[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]methanamine
CID 82054774
[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800552
2-[(3-bromophenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952204
(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-yl)methanamine
CID 115065638

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine (CID 115065887) is 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine is NC1CCC2OC(Cc3cccc(Br)c3)=NC2C1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
The InChIKey is CQOANZCEXOSEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-10-3-1-2-9(6-10)7-14-17-12-8-11(16)4-5-13(12)18-14/h1-3,6,11-13H,4-5,7-8,16H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine?
2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine has a molecular weight of 309.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine is sourced from PubChem (CID 115065887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).