N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide

C12H17ClN2O — CID 106754281

IUPACN-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC(Cl)C(C)C)ccn1
InChIInChI=1S/C12H17ClN2O/c1-8(2)11(13)7-15-12(16)10-4-5-14-9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,15,16)
InChIKeyWRFCQBMYYZCLCR-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.38
Rot. Bonds4

About N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide

N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide (PubChem CID 106754281) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide
PubChem CID106754281
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NCC(Cl)C(C)C)ccn1
InChIInChI=1S/C12H17ClN2O/c1-8(2)11(13)7-15-12(16)10-4-5-14-9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,15,16)
InChIKeyWRFCQBMYYZCLCR-UHFFFAOYSA-N
XLogP2.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.38
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

2-methyl-N-(3-methyl-2-propan-2-ylbutyl)pyridine-4-carboxamide
CID 106753359
N-[(2S)-2-hydroxypropyl]-2-methylpyridine-4-carboxamide
CID 106753450
N-(2-chlorobutyl)-2-methylpyridine-4-carboxamide
CID 106754279
2-methyl-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 106752586
N-(4-chloro-2-methylbutyl)-2-methylpyridine-4-carboxamide
CID 106754217
N-(2-chloro-2-phenylethyl)-2-methylpyridine-4-carboxamide
CID 106754192
N-[(2R)-2-hydroxybutyl]-2-methylpyridine-4-carboxamide
CID 130260711
N-(2-amino-3-ethylpentyl)-2-methylpyridine-4-carboxamide
CID 114168485
dichloromethane;2-methylpyridine-4-carbohydrazide
CID 157362616
N-[2-(ethylamino)ethyl]-2-methylpyridine-4-carboxamide
CID 106753602
3-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752504
(2R)-3-methyl-2-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752669

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide?
The IUPAC name of N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide (CID 106754281) is N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)NCC(Cl)C(C)C)ccn1.
What is the InChIKey of N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide?
The InChIKey is WRFCQBMYYZCLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(2)11(13)7-15-12(16)10-4-5-14-9(3)6-10/h4-6,8,11H,7H2,1-3H3,(H,15,16).
What are the key properties of N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide?
N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide has a molecular weight of 240.73 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methylbutyl)-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 106754281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).