N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide

C12H16Cl2N2O2 — CID 114010911

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccncc1OC
InChIInChI=1S/C12H16Cl2N2O2/c1-3-12(7-13,8-14)16-11(17)9-4-5-15-6-10(9)18-2/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyXJSNBICNMACJNP-UHFFFAOYSA-N
MW291.18 g/mol
LogP2.45
Rot. Bonds6

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide (PubChem CID 114010911) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide
PubChem CID114010911
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccncc1OC
InChIInChI=1S/C12H16Cl2N2O2/c1-3-12(7-13,8-14)16-11(17)9-4-5-15-6-10(9)18-2/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyXJSNBICNMACJNP-UHFFFAOYSA-N
XLogP2.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide
CID 105064569
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
N-(1-amino-3-methylpentan-3-yl)-3-methoxypyridine-4-carboxamide
CID 106164489
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
CID 107867479
N-(1-chloropropan-2-yl)-3-methoxypyridine-4-carboxamide
CID 105064527
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
N-(1-chloropentan-3-yl)-3-methoxypyridine-4-carboxamide
CID 105064609
3-amino-N-(3-ethylpentan-3-yl)pyridine-4-carboxamide
CID 105070428
N-(4-hydroxybutyl)-3-methoxypyridine-4-carboxamide
CID 106843109
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxypyridine-4-carboxamide
CID 106182637
3-methoxy-N-[2-(methylamino)ethyl]pyridine-4-carboxamide
CID 105064057
3-methoxy-N-(2-methylpropyl)pyridine-4-carboxamide
CID 105063807

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide (CID 114010911) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide is CCC(CCl)(CCl)NC(=O)c1ccncc1OC.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide?
The InChIKey is XJSNBICNMACJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-3-12(7-13,8-14)16-11(17)9-4-5-15-6-10(9)18-2/h4-6H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide has a molecular weight of 291.18 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide is sourced from PubChem (CID 114010911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).