(2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide

C12H16BrN3O — CID 66568596

IUPAC(2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide
SMILESC[C@H](N)C(=O)N(Cc1ccnc(Br)c1)C1CC1
InChIInChI=1S/C12H16BrN3O/c1-8(14)12(17)16(10-2-3-10)7-9-4-5-15-11(13)6-9/h4-6,8,10H,2-3,7,14H2,1H3/t8-/m0/s1
InChIKeyBQXZLGJYPCAVTK-QMMMGPOBSA-N
MW298.18 g/mol
LogP1.68
Rot. Bonds4

About (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide

(2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide (PubChem CID 66568596) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide
PubChem CID66568596
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide
SMILESC[C@H](N)C(=O)N(Cc1ccnc(Br)c1)C1CC1
InChIInChI=1S/C12H16BrN3O/c1-8(14)12(17)16(10-2-3-10)7-9-4-5-15-11(13)6-9/h4-6,8,10H,2-3,7,14H2,1H3/t8-/m0/s1
InChIKeyBQXZLGJYPCAVTK-QMMMGPOBSA-N
XLogP1.68
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide (CID 66568596) is (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide is C[C@H](N)C(=O)N(Cc1ccnc(Br)c1)C1CC1.
What is the InChIKey of (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide?
The InChIKey is BQXZLGJYPCAVTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8(14)12(17)16(10-2-3-10)7-9-4-5-15-11(13)6-9/h4-6,8,10H,2-3,7,14H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide?
(2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide has a molecular weight of 298.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 66568596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).