N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide

C13H24ClNO — CID 114303398

IUPACN-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C13H24ClNO/c1-3-11(4-2)12(16)15-13(10-14)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyAZPLEIPKYTWHAU-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.48
Rot. Bonds5

About N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide

N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide (PubChem CID 114303398) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide
PubChem CID114303398
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC NameN-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C13H24ClNO/c1-3-11(4-2)12(16)15-13(10-14)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyAZPLEIPKYTWHAU-UHFFFAOYSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide
CID 114304013
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-ethylhexanamide
CID 113273225
N-[1-(aminomethyl)cyclohexyl]-2-methylbutanamide
CID 63756005
2-chloro-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62551130
2-[1-(2-aminobutanoylamino)cyclohexyl]acetic acid
CID 64684113
3,5-dibromo-N-[1-(chloromethyl)cyclohexyl]benzamide
CID 107975022
2-chloro-N-(1-ethylcyclohexyl)acetamide
CID 58186241
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethylhexanamide
CID 103969559
1-(chloromethyl)-N-propan-2-ylcyclohexan-1-amine
CID 65024608
N-[1-(chloromethyl)cyclopentyl]-2-cycloheptylacetamide
CID 114459061
N-[1-(chloromethyl)cyclopentyl]-4-(dimethylamino)benzamide
CID 113272407
3,5-dibromo-N-[1-(chloromethyl)cyclopentyl]benzamide
CID 107974996

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide (CID 114303398) is N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide is CCC(CC)C(=O)NC1(CCl)CCCCC1.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide?
The InChIKey is AZPLEIPKYTWHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-3-11(4-2)12(16)15-13(10-14)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide?
N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide has a molecular weight of 245.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]-2-ethylbutanamide is sourced from PubChem (CID 114303398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).