N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide

C12H17BrN2O — CID 81111665

IUPACN-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide
SMILESCCC(CN)NC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C12H17BrN2O/c1-3-9(7-14)15-12(16)10-6-8(2)4-5-11(10)13/h4-6,9H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyZQNJPBOGAYEUGJ-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.22
Rot. Bonds4

About N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide

N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide (PubChem CID 81111665) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide
PubChem CID81111665
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC NameN-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide
SMILESCCC(CN)NC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C12H17BrN2O/c1-3-9(7-14)15-12(16)10-6-8(2)4-5-11(10)13/h4-6,9H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyZQNJPBOGAYEUGJ-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-aminohexan-2-yl)-2-bromo-5-methylbenzamide
CID 81112560
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
N-(1-aminobutan-2-yl)-3-bromo-2-fluorobenzamide
CID 107956165
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216
2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 107211525
5-amino-2-bromo-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 107211516
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716

Frequently Asked Questions

What is the IUPAC name of N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide?
The IUPAC name of N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide (CID 81111665) is N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide.
What is the SMILES notation for N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide?
The canonical SMILES for N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide is CCC(CN)NC(=O)c1cc(C)ccc1Br.
What is the InChIKey of N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide?
The InChIKey is ZQNJPBOGAYEUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-3-9(7-14)15-12(16)10-6-8(2)4-5-11(10)13/h4-6,9H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide?
N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide has a molecular weight of 285.19 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide is sourced from PubChem (CID 81111665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).