3-amino-N-butan-2-yl-4-methylbenzamide

C12H18N2O — CID 16771437

IUPAC3-amino-N-butan-2-yl-4-methylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H18N2O/c1-4-9(3)14-12(15)10-6-5-8(2)11(13)7-10/h5-7,9H,4,13H2,1-3H3,(H,14,15)
InChIKeyMKYVVQYZGDHZNU-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.11
Rot. Bonds3

About 3-amino-N-butan-2-yl-4-methylbenzamide

3-amino-N-butan-2-yl-4-methylbenzamide (PubChem CID 16771437) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-amino-N-butan-2-yl-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-butan-2-yl-4-methylbenzamide
PubChem CID16771437
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-amino-N-butan-2-yl-4-methylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H18N2O/c1-4-9(3)14-12(15)10-6-5-8(2)11(13)7-10/h5-7,9H,4,13H2,1-3H3,(H,14,15)
InChIKeyMKYVVQYZGDHZNU-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 93081126
3-amino-N-(3-ethylpentan-2-yl)-4-methylbenzamide
CID 63842494
3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493365
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
N-butan-2-yl-4-methyl-3-sulfamoylbenzamide
CID 60681995
3-amino-4-methyl-N-(1-phenylpropyl)benzamide
CID 62304004
4-amino-N-butan-2-ylbenzamide
CID 3503917
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
N-[(2S)-butan-2-yl]-4-methoxy-3-methylbenzamide
CID 40922017

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butan-2-yl-4-methylbenzamide?
The IUPAC name of 3-amino-N-butan-2-yl-4-methylbenzamide (CID 16771437) is 3-amino-N-butan-2-yl-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-butan-2-yl-4-methylbenzamide?
The canonical SMILES for 3-amino-N-butan-2-yl-4-methylbenzamide is CCC(C)NC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-N-butan-2-yl-4-methylbenzamide?
The InChIKey is MKYVVQYZGDHZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-9(3)14-12(15)10-6-5-8(2)11(13)7-10/h5-7,9H,4,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-N-butan-2-yl-4-methylbenzamide?
3-amino-N-butan-2-yl-4-methylbenzamide has a molecular weight of 206.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butan-2-yl-4-methylbenzamide is sourced from PubChem (CID 16771437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).