N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide

C12H16Cl2N2O — CID 107867635

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(C)nc1
InChIInChI=1S/C12H16Cl2N2O/c1-3-12(7-13,8-14)16-11(17)10-5-4-9(2)15-6-10/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyLQWNWHGVSGBEMX-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.75
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 107867635) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID107867635
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(C)nc1
InChIInChI=1S/C12H16Cl2N2O/c1-3-12(7-13,8-14)16-11(17)10-5-4-9(2)15-6-10/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyLQWNWHGVSGBEMX-UHFFFAOYSA-N
XLogP2.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.75
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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-methylpyridine-3-carboxamide
CID 107846996
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methylpyridine-3-carboxamide
CID 107867796
N-(2-amino-2-ethylbutyl)-6-methylpyridine-3-carboxamide;dihydrochloride
CID 119641996
N-(3-ethylpentan-3-yl)-6-hydrazinylpyridine-3-carboxamide
CID 65042874
N-(1-chloro-3-methylbutan-2-yl)-6-methylpyridine-3-carboxamide
CID 114305415
N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
CID 114304571
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-[3-(chloromethyl)pentan-3-yl]-4-cyanobenzamide
CID 113273279
N-[2-(aminomethyl)-2-ethylbutyl]-6-methylpyridine-3-carboxamide
CID 114164010
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007
6-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 10013611

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide (CID 107867635) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide is CCC(CCl)(CCl)NC(=O)c1ccc(C)nc1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is LQWNWHGVSGBEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-3-12(7-13,8-14)16-11(17)10-5-4-9(2)15-6-10/h4-6H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 275.18 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 107867635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).