4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide

C12H19N3O2 — CID 63357122

IUPAC4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide
SMILESCCC(CO)Nc1cc(C(=O)NC)ccc1N
InChIInChI=1S/C12H19N3O2/c1-3-9(7-16)15-11-6-8(12(17)14-2)4-5-10(11)13/h4-6,9,15-16H,3,7,13H2,1-2H3,(H,14,17)
InChIKeyZGQOVFMPVUBXFL-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.81
Rot. Bonds5

About 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide

4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide (PubChem CID 63357122) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide
PubChem CID63357122
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide
SMILESCCC(CO)Nc1cc(C(=O)NC)ccc1N
InChIInChI=1S/C12H19N3O2/c1-3-9(7-16)15-11-6-8(12(17)14-2)4-5-10(11)13/h4-6,9,15-16H,3,7,13H2,1-2H3,(H,14,17)
InChIKeyZGQOVFMPVUBXFL-UHFFFAOYSA-N
XLogP0.81
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-methyl-3-(3-methylpentan-2-ylamino)benzamide
CID 63357348
4-amino-N-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzamide
CID 55190178
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 93081057
methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
CID 82795645
4-amino-N-methyl-3-(1-thiophen-2-ylbutylamino)benzamide
CID 63357349
4-amino-3-[1-(4-fluorophenyl)ethylamino]-N-methylbenzamide
CID 63357131
4-amino-3-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150888
4-amino-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
CID 107231465
4-amino-N-methyl-3-(2-methylpentan-2-ylamino)benzamide
CID 113471567
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
4-amino-N-ethyl-3-(2-methylpentan-3-ylamino)benzamide
CID 63361065
4-amino-3-[1-(3-fluorophenyl)ethylamino]-N-methylbenzamide
CID 63357263

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide?
The IUPAC name of 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide (CID 63357122) is 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide.
What is the SMILES notation for 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide?
The canonical SMILES for 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide is CCC(CO)Nc1cc(C(=O)NC)ccc1N.
What is the InChIKey of 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide?
The InChIKey is ZGQOVFMPVUBXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-9(7-16)15-11-6-8(12(17)14-2)4-5-10(11)13/h4-6,9,15-16H,3,7,13H2,1-2H3,(H,14,17).
What are the key properties of 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide?
4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide has a molecular weight of 237.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-hydroxybutan-2-ylamino)-N-methylbenzamide is sourced from PubChem (CID 63357122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).