N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide

C12H15Cl2NO3 — CID 107867672

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H15Cl2NO3/c1-2-12(6-13,7-14)15-11(18)10-8(16)4-3-5-9(10)17/h3-5,16-17H,2,6-7H2,1H3,(H,15,18)
InChIKeyHDJVLGGFSXPWSA-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.45
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide (PubChem CID 107867672) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
PubChem CID107867672
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H15Cl2NO3/c1-2-12(6-13,7-14)15-11(18)10-8(16)4-3-5-9(10)17/h3-5,16-17H,2,6-7H2,1H3,(H,15,18)
InChIKeyHDJVLGGFSXPWSA-UHFFFAOYSA-N
XLogP2.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2,6-dihydroxybenzamide
CID 107690286
N-(1-chloro-2-methylpropan-2-yl)-2,6-dihydroxybenzamide
CID 107691058
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
CID 106168770
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016825
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
CID 107688677
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
N-[3-(chloromethyl)pentan-3-yl]-2-ethylbenzamide
CID 114304484

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide (CID 107867672) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide is CCC(CCl)(CCl)NC(=O)c1c(O)cccc1O.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide?
The InChIKey is HDJVLGGFSXPWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-2-12(6-13,7-14)15-11(18)10-8(16)4-3-5-9(10)17/h3-5,16-17H,2,6-7H2,1H3,(H,15,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide has a molecular weight of 292.16 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 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]-2,6-dihydroxybenzamide is sourced from PubChem (CID 107867672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).