N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide

C14H19Cl2NO3 — CID 107867479

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H19Cl2NO3/c1-4-14(8-15,9-16)17-13(18)11-7-10(19-2)5-6-12(11)20-3/h5-7H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyFMKAYGSZALQUAA-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.06
Rot. Bonds7

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide (PubChem CID 107867479) has the molecular formula C14H19Cl2NO3 and a molecular weight of 320.22 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
PubChem CID107867479
Molecular FormulaC14H19Cl2NO3
Molecular Weight320.22 g/mol
Exact Mass319.07
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H19Cl2NO3/c1-4-14(8-15,9-16)17-13(18)11-7-10(19-2)5-6-12(11)20-3/h5-7H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyFMKAYGSZALQUAA-UHFFFAOYSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.06
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

5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
N-(3-ethylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 65041292
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide
CID 114010911
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-methoxybenzamide
CID 63886993
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzamide
CID 113341083
N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
CID 114315265
N-(3-hydroxy-2-methylbutan-2-yl)-2,5-dimethoxybenzamide
CID 115884302
N-[1-(chloromethyl)cyclohexyl]-2,5-dimethoxybenzamide
CID 114303372
N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethoxybenzamide
CID 106168512

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide (CID 107867479) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide is CCC(CCl)(CCl)NC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide?
The InChIKey is FMKAYGSZALQUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3/c1-4-14(8-15,9-16)17-13(18)11-7-10(19-2)5-6-12(11)20-3/h5-7H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-dimethoxybenzamide has a molecular weight of 320.22 g/mol, XLogP of 3.06, 7 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]-2,5-dimethoxybenzamide is sourced from PubChem (CID 107867479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).