N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide

C13H18ClNO2 — CID 115364498

IUPACN-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)(C)CCl)cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,8-14)9-15-12(16)10-4-6-11(17-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyBKICCMVNNLNQLR-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.69
Rot. Bonds5

About N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide

N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide (PubChem CID 115364498) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide
PubChem CID115364498
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)(C)CCl)cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,8-14)9-15-12(16)10-4-6-11(17-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyBKICCMVNNLNQLR-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzamide
CID 104857865
N-[2-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 113090468
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716
N-[2-(aminomethyl)-2-ethylbutyl]-4-methoxybenzamide
CID 106250544
N-[(2S)-2-hydroxy-2-(4-phenylphenyl)propyl]-4-methoxybenzamide
CID 95982815
N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
N-(3-chloro-2,2-dimethylpropyl)-3-methoxythiophene-2-carboxamide
CID 115364635
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide (CID 115364498) is N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide is COc1ccc(C(=O)NCC(C)(C)CCl)cc1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide?
The InChIKey is BKICCMVNNLNQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,8-14)9-15-12(16)10-4-6-11(17-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide?
N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide has a molecular weight of 255.75 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide is sourced from PubChem (CID 115364498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).