2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide

C12H18N2O2 — CID 107211525

IUPAC2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide
SMILESCC[C@@H](CO)NC(=O)c1cc(C)ccc1N
InChIInChI=1S/C12H18N2O2/c1-3-9(7-15)14-12(16)10-6-8(2)4-5-11(10)13/h4-6,9,15H,3,7,13H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyPGOISJCMKYARTR-VIFPVBQESA-N
MW222.29 g/mol
LogP1.08
Rot. Bonds4

About 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide

2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide (PubChem CID 107211525) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide
PubChem CID107211525
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide
SMILESCC[C@@H](CO)NC(=O)c1cc(C)ccc1N
InChIInChI=1S/C12H18N2O2/c1-3-9(7-15)14-12(16)10-6-8(2)4-5-11(10)13/h4-6,9,15H,3,7,13H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyPGOISJCMKYARTR-VIFPVBQESA-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

2-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103920351
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103919965
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 93081057
2-amino-5-methyl-N-octan-4-ylbenzamide
CID 106021787
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methylbenzamide
CID 107211238
N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111665
5-amino-2-bromo-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 107211516
2-amino-N-(4-hydroxypentan-2-yl)-5-methylbenzamide
CID 113375955
2-amino-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide
CID 65036645
4-amino-2-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 93081059
2-amino-N-ethoxy-5-methylbenzamide
CID 64974666
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide?
The IUPAC name of 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide (CID 107211525) is 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide.
What is the SMILES notation for 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide?
The canonical SMILES for 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide is CC[C@@H](CO)NC(=O)c1cc(C)ccc1N.
What is the InChIKey of 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide?
The InChIKey is PGOISJCMKYARTR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-9(7-15)14-12(16)10-6-8(2)4-5-11(10)13/h4-6,9,15H,3,7,13H2,1-2H3,(H,14,16)/t9-/m0/s1.
What are the key properties of 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide?
2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-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 2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 107211525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).