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

C14H17BrN2O — CID 115066444

IUPAC2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
SMILESNC1CCC2N=C(Cc3ccccc3Br)OC2C1
InChIInChI=1S/C14H17BrN2O/c15-11-4-2-1-3-9(11)7-14-17-12-6-5-10(16)8-13(12)18-14/h1-4,10,12-13H,5-8,16H2
InChIKeyXWIDNDGXLUSNCS-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.67
Rot. Bonds2

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

2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine (PubChem CID 115066444) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
PubChem CID115066444
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
SMILESNC1CCC2N=C(Cc3ccccc3Br)OC2C1
InChIInChI=1S/C14H17BrN2O/c15-11-4-2-1-3-9(11)7-14-17-12-6-5-10(16)8-13(12)18-14/h1-4,10,12-13H,5-8,16H2
InChIKeyXWIDNDGXLUSNCS-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

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

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Related Compounds

3-N-[(2-bromophenyl)methyl]cyclopentane-1,3-diamine
CID 79462657
2-[2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]ethanamine
CID 115060872
2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061186
3-(2-bromophenyl)sulfanylcyclopentan-1-amine
CID 64724484
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299
3-[(2-bromophenyl)methyl]-3-fluorocyclopentan-1-amine
CID 112565613
2-[[2-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066809
4-N-[(2-bromophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79115581
(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
CID 82824678
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
6-[(2-bromophenyl)methyl]bicyclo[3.1.0]hexan-6-amine
CID 79330967
2-[1-(2-bromophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-amine
CID 64765003

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine (CID 115066444) is 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine is NC1CCC2N=C(Cc3ccccc3Br)OC2C1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
The InChIKey is XWIDNDGXLUSNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-11-4-2-1-3-9(11)7-14-17-12-6-5-10(16)8-13(12)18-14/h1-4,10,12-13H,5-8,16H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine?
2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-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-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115066444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).