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

C14H15BrN2O — CID 115066599

IUPAC2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine
SMILESNC1CCc2nc(Cc3cccc(Br)c3)oc2C1
InChIInChI=1S/C14H15BrN2O/c15-10-3-1-2-9(6-10)7-14-17-12-5-4-11(16)8-13(12)18-14/h1-3,6,11H,4-5,7-8,16H2
InChIKeyILEFLVDHRMNWNO-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.84
Rot. Bonds2

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

2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine (PubChem CID 115066599) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine
PubChem CID115066599
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine
SMILESNC1CCc2nc(Cc3cccc(Br)c3)oc2C1
InChIInChI=1S/C14H15BrN2O/c15-10-3-1-2-9(6-10)7-14-17-12-5-4-11(16)8-13(12)18-14/h1-3,6,11H,4-5,7-8,16H2
InChIKeyILEFLVDHRMNWNO-UHFFFAOYSA-N
XLogP2.84
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-5-amine
CID 115066256
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066575
[2-[(3-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]methanamine
CID 115066139
2-[(3-bromophenyl)methyl]-1,3-benzoxazole
CID 82489683
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
CID 115003886
2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine
CID 115066506
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857911
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066633
N-[2-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163473
3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol
CID 115066915
2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065887
3-[(6-amino-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]phenol
CID 115066165

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine (CID 115066599) is 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine is NC1CCc2nc(Cc3cccc(Br)c3)oc2C1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine?
The InChIKey is ILEFLVDHRMNWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c15-10-3-1-2-9(6-10)7-14-17-12-5-4-11(16)8-13(12)18-14/h1-3,6,11H,4-5,7-8,16H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine?
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine has a molecular weight of 307.19 g/mol, XLogP of 2.84, 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]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115066599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).