N-(1-chlorobutan-2-yl)-2-methylbenzamide

C12H16ClNO — CID 114294187

IUPACN-(1-chlorobutan-2-yl)-2-methylbenzamide
SMILESCCC(CCl)NC(=O)c1ccccc1C
InChIInChI=1S/C12H16ClNO/c1-3-10(8-13)14-12(15)11-7-5-4-6-9(11)2/h4-7,10H,3,8H2,1-2H3,(H,14,15)
InChIKeyLDAOMZADHWTYPO-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.74
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-2-methylbenzamide

N-(1-chlorobutan-2-yl)-2-methylbenzamide (PubChem CID 114294187) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-2-methylbenzamide
PubChem CID114294187
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-(1-chlorobutan-2-yl)-2-methylbenzamide
SMILESCCC(CCl)NC(=O)c1ccccc1C
InChIInChI=1S/C12H16ClNO/c1-3-10(8-13)14-12(15)11-7-5-4-6-9(11)2/h4-7,10H,3,8H2,1-2H3,(H,14,15)
InChIKeyLDAOMZADHWTYPO-UHFFFAOYSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chlorobutan-2-yl)-2-hydroxybenzamide
CID 114294495
N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294621
[(2R)-2-[(2-methylbenzoyl)amino]butyl] 2-methylbenzoate
CID 99923145
N-heptadecan-9-yl-2-methylbenzamide
CID 3929540
2-amino-3-methyl-N-pentan-3-ylbenzamide
CID 16772224
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 42908748
N-(1-aminobutan-2-yl)-2-chlorobenzamide
CID 65193613
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 114294294
N-(1-chlorobutan-2-yl)-6-methylpyridine-2-carboxamide
CID 114294381

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-2-methylbenzamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-2-methylbenzamide (CID 114294187) is N-(1-chlorobutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-2-methylbenzamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-2-methylbenzamide is CCC(CCl)NC(=O)c1ccccc1C.
What is the InChIKey of N-(1-chlorobutan-2-yl)-2-methylbenzamide?
The InChIKey is LDAOMZADHWTYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-10(8-13)14-12(15)11-7-5-4-6-9(11)2/h4-7,10H,3,8H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chlorobutan-2-yl)-2-methylbenzamide?
N-(1-chlorobutan-2-yl)-2-methylbenzamide has a molecular weight of 225.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 114294187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).