2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide

C12H17BrN2O — CID 81404667

IUPAC2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
SMILESCC(C)C(Br)C(=O)N[C@@H](C)c1cccnc1
InChIInChI=1S/C12H17BrN2O/c1-8(2)11(13)12(16)15-9(3)10-5-4-6-14-7-10/h4-9,11H,1-3H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyDKHMHSMWVKHYHH-FTNKSUMCSA-N
MW285.19 g/mol
LogP2.68
Rot. Bonds4

About 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide

2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide (PubChem CID 81404667) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
PubChem CID81404667
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
SMILESCC(C)C(Br)C(=O)N[C@@H](C)c1cccnc1
InChIInChI=1S/C12H17BrN2O/c1-8(2)11(13)12(16)15-9(3)10-5-4-6-14-7-10/h4-9,11H,1-3H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyDKHMHSMWVKHYHH-FTNKSUMCSA-N
XLogP2.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-methyl-N-(1-pyridin-3-ylethyl)butanamide
CID 43523148
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185
2-(methylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404462
(2R)-2-amino-3,3-dimethyl-N-(1-pyridin-3-ylethyl)butanamide
CID 103928477
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
(2R)-2-amino-N-[(1R)-1-pyridin-3-ylethyl]butanediamide
CID 93341134
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
3-(ethylamino)-2-methyl-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404636
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
2-amino-N-(1-pyridin-3-ylethyl)pentanamide
CID 43650302
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246
2-(aminomethyl)-N-[(1R)-1-pyridin-3-ylethyl]butanamide
CID 81405062

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide (CID 81404667) is 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide is CC(C)C(Br)C(=O)N[C@@H](C)c1cccnc1.
What is the InChIKey of 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
The InChIKey is DKHMHSMWVKHYHH-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-8(2)11(13)12(16)15-9(3)10-5-4-6-14-7-10/h4-9,11H,1-3H3,(H,15,16)/t9-,11?/m0/s1.
What are the key properties of 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide has a molecular weight of 285.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide is sourced from PubChem (CID 81404667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).