4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide

C12H18N2O2 — CID 93081057

IUPAC4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
SMILESCC[C@@H](CO)NC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H18N2O2/c1-3-10(7-15)14-12(16)9-4-5-11(13)8(2)6-9/h4-6,10,15H,3,7,13H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyMRDZSTHDHLHADV-JTQLQIEISA-N
MW222.29 g/mol
LogP1.08
Rot. Bonds4

About 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide

4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide (PubChem CID 93081057) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
PubChem CID93081057
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
SMILESCC[C@@H](CO)NC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C12H18N2O2/c1-3-10(7-15)14-12(16)9-4-5-11(13)8(2)6-9/h4-6,10,15H,3,7,13H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyMRDZSTHDHLHADV-JTQLQIEISA-N
XLogP1.08
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 103958340
2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 107211525
3-amino-4-ethoxy-N-(1-hydroxybutan-2-yl)benzamide
CID 61094806
4-amino-3-methyl-N-(3-methylpentan-2-yl)benzamide
CID 54950141
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methylbenzamide
CID 107211238
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
CID 142179020
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
N-[(2R)-1-hydroxybutan-2-yl]-2-methylpyridine-4-carboxamide
CID 106753467
6-amino-N-[(2S)-1-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 124514500

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
The IUPAC name of 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide (CID 93081057) is 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
The canonical SMILES for 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide is CC[C@@H](CO)NC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
The InChIKey is MRDZSTHDHLHADV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-10(7-15)14-12(16)9-4-5-11(13)8(2)6-9/h4-6,10,15H,3,7,13H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide has a molecular weight of 222.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 93081057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).