N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide

C14H20ClNO2 — CID 106253561

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccc(O)cc1
InChIInChI=1S/C14H20ClNO2/c1-3-14(4-2,9-15)10-16-13(18)11-5-7-12(17)8-6-11/h5-8,17H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyKRTYGCMUEFQGOX-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.17
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide

N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide (PubChem CID 106253561) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
PubChem CID106253561
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccc(O)cc1
InChIInChI=1S/C14H20ClNO2/c1-3-14(4-2,9-15)10-16-13(18)11-5-7-12(17)8-6-11/h5-8,17H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyKRTYGCMUEFQGOX-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide
CID 106253344
4-chloro-N-[2-ethyl-4-methyl-2-(2-methylpropyl)pentyl]benzamide
CID 123692318
N-[2-(chloromethyl)-2-ethylbutyl]-1H-pyrazole-4-carboxamide
CID 106253346
4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]-2-hydroxybenzamide
CID 106253885
N-[2-(chloromethyl)-2-ethylbutyl]quinoline-6-carboxamide
CID 106253497
N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106253171
N-[2-(chloromethyl)-2-ethylbutyl]-2-hydroxy-5-methylbenzamide
CID 114164499
ethane;N-ethyl-4-hydroxybenzamide
CID 144926309
N-(2-ethyl-2-hydroxyhexyl)-4-hydroxybenzamide
CID 142176997
5-chloro-N-[2-(chloromethyl)-2-ethylbutyl]furan-2-carboxamide
CID 106253138
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxybenzamide
CID 103875188
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide
CID 114164806

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide (CID 106253561) is N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide is CCC(CC)(CCl)CNC(=O)c1ccc(O)cc1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide?
The InChIKey is KRTYGCMUEFQGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-14(4-2,9-15)10-16-13(18)11-5-7-12(17)8-6-11/h5-8,17H,3-4,9-10H2,1-2H3,(H,16,18).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide?
N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide has a molecular weight of 269.77 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide is sourced from PubChem (CID 106253561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).