(2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide

C12H14BrN3O — CID 86786217

IUPAC(2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide
SMILESC[C@H](C(N)=O)N(C)Cc1ccc(C#N)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-8(12(15)17)16(2)7-10-4-3-9(6-14)5-11(10)13/h3-5,8H,7H2,1-2H3,(H2,15,17)/t8-/m1/s1
InChIKeyDCXWOSOEKVKSLJ-MRVPVSSYSA-N
MW296.17 g/mol
LogP1.63
Rot. Bonds4

About (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide

(2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide (PubChem CID 86786217) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide
PubChem CID86786217
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name(2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide
SMILESC[C@H](C(N)=O)N(C)Cc1ccc(C#N)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-8(12(15)17)16(2)7-10-4-3-9(6-14)5-11(10)13/h3-5,8H,7H2,1-2H3,(H2,15,17)/t8-/m1/s1
InChIKeyDCXWOSOEKVKSLJ-MRVPVSSYSA-N
XLogP1.63
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide?
The IUPAC name of (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide (CID 86786217) is (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide is C[C@H](C(N)=O)N(C)Cc1ccc(C#N)cc1Br.
What is the InChIKey of (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide?
The InChIKey is DCXWOSOEKVKSLJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(12(15)17)16(2)7-10-4-3-9(6-14)5-11(10)13/h3-5,8H,7H2,1-2H3,(H2,15,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide?
(2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide has a molecular weight of 296.17 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 86786217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).