4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide

C13H18ClNO2 — CID 79250325

IUPAC4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(8-16)15-13(17)11-5-3-10(7-14)4-6-11/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyOHWRDKJJPYSWJN-GFCCVEGCSA-N
MW255.74 g/mol
LogP2.17
Rot. Bonds5

About 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide

4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide (PubChem CID 79250325) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
PubChem CID79250325
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(2)12(8-16)15-13(17)11-5-3-10(7-14)4-6-11/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyOHWRDKJJPYSWJN-GFCCVEGCSA-N
XLogP2.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 61251276
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 79246122
4-(2-aminoethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
4-(acetamidomethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252904
N-(1-chloro-4-methylpentan-3-yl)-4-ethylbenzamide
CID 114177682
4-(chloromethyl)-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 54950383
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535
3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252918
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
N-(1-hydroxy-3-methylbutan-2-yl)-5-methylfuran-2-carboxamide
CID 79252093
4-(2-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 125441906
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide (CID 79250325) is 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](CO)NC(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide?
The InChIKey is OHWRDKJJPYSWJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)12(8-16)15-13(17)11-5-3-10(7-14)4-6-11/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)/t12-/m1/s1.
What are the key properties of 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide?
4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide has a molecular weight of 255.74 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 79250325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).