2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide

C13H17Cl2NO — CID 106864028

IUPAC2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(Cl)C(C)C)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-8(2)12(15)7-16-13(17)10-5-4-9(3)6-11(10)14/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyQPFKTXJWMFXHBR-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.64
Rot. Bonds4

About 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide

2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide (PubChem CID 106864028) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide
PubChem CID106864028
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(Cl)C(C)C)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-8(2)12(15)7-16-13(17)10-5-4-9(3)6-11(10)14/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyQPFKTXJWMFXHBR-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.64
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-(2-aminopropyl)-2-chloro-4-methylbenzamide
CID 106862152
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide
CID 106861296
2-chloro-N-(2-formyl-3-hydroxypropyl)-4-methylbenzamide
CID 143035979
2-[[(2-chloro-4-methylbenzoyl)amino]methyl]pentanoic acid
CID 106860607
2-chloro-N-[2-(2-hydroxyethyl)pentyl]-4-methylbenzamide
CID 106509848
4-bromo-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102914681
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924
4-chloro-N-(2-chloro-3-methylbutyl)-2-methoxybenzamide
CID 113492957
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-4-methylbenzamide
CID 106509758
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide?
The IUPAC name of 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide (CID 106864028) is 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(Cl)C(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide?
The InChIKey is QPFKTXJWMFXHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-8(2)12(15)7-16-13(17)10-5-4-9(3)6-11(10)14/h4-6,8,12H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide?
2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide has a molecular weight of 274.19 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloro-3-methylbutyl)-4-methylbenzamide is sourced from PubChem (CID 106864028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).