N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide

C13H18ClNO — CID 114305541

IUPACN-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CCl)C(C)C)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)12(8-14)15-13(16)11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyJZXXSNJNJRXPEQ-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.99
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide

N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide (PubChem CID 114305541) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
PubChem CID114305541
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CCl)C(C)C)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)12(8-14)15-13(16)11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,15,16)
InChIKeyJZXXSNJNJRXPEQ-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.99
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

3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
3-methyl-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 121176822
N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114305513
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102915094
N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide
CID 114305446
N-(2-bromopropyl)-3-methylbenzamide
CID 114308795
N-(1-chloro-3-methylbutan-2-yl)-6-methylpyridine-3-carboxamide
CID 114305415
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzamide
CID 65191606
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide (CID 114305541) is N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)NC(CCl)C(C)C)c1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide?
The InChIKey is JZXXSNJNJRXPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)12(8-14)15-13(16)11-6-4-5-10(3)7-11/h4-7,9,12H,8H2,1-3H3,(H,15,16).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide?
N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide has a molecular weight of 239.75 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 114305541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).