(1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine

C17H17BrN2O — CID 97260551

IUPAC(1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine
SMILESC[C@H](c1nc2ccccc2o1)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H17BrN2O/c1-12(17-19-15-9-5-6-10-16(15)21-17)20(2)11-13-7-3-4-8-14(13)18/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyRBALQSXJESIXIL-GFCCVEGCSA-N
MW345.24 g/mol
LogP4.78
Rot. Bonds4

About (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine

(1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine (PubChem CID 97260551) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine
PubChem CID97260551
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name(1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine
SMILESC[C@H](c1nc2ccccc2o1)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H17BrN2O/c1-12(17-19-15-9-5-6-10-16(15)21-17)20(2)11-13-7-3-4-8-14(13)18/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyRBALQSXJESIXIL-GFCCVEGCSA-N
XLogP4.78
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine?
The IUPAC name of (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine (CID 97260551) is (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine?
The canonical SMILES for (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine is C[C@H](c1nc2ccccc2o1)N(C)Cc1ccccc1Br.
What is the InChIKey of (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine?
The InChIKey is RBALQSXJESIXIL-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-12(17-19-15-9-5-6-10-16(15)21-17)20(2)11-13-7-3-4-8-14(13)18/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine?
(1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine has a molecular weight of 345.24 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzoxazol-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 97260551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).