N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide

C14H26ClNO — CID 114304013

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1(CCl)CCCC(C)C1
InChIInChI=1S/C14H26ClNO/c1-4-12(5-2)13(17)16-14(10-15)8-6-7-11(3)9-14/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeySWARAZVRERMJHD-UHFFFAOYSA-N
MW259.82 g/mol
LogP3.73
Rot. Bonds5

About N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide (PubChem CID 114304013) has the molecular formula C14H26ClNO and a molecular weight of 259.82 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide
PubChem CID114304013
Molecular FormulaC14H26ClNO
Molecular Weight259.82 g/mol
Exact Mass259.17
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1(CCl)CCCC(C)C1
InChIInChI=1S/C14H26ClNO/c1-4-12(5-2)13(17)16-14(10-15)8-6-7-11(3)9-14/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeySWARAZVRERMJHD-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.73
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)cyclohexyl]-2-ethylbutanamide
CID 114303398
N-[1-(chloromethyl)-3-methylcyclohexyl]acetamide
CID 114303940
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-ethylhexanamide
CID 113273225
N-[1-(chloromethyl)-3-methylcyclohexyl]nonanamide
CID 114304010
N-[1-(chloromethyl)-3-methylcyclohexyl]-3-cyclopentylpropanamide
CID 114304094
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(2-hydroxyphenyl)acetamide
CID 114303922
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-methylpropanamide
CID 63753681
(2S,3S)-2-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylpentanamide
CID 62551339
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-methyloxolane-3-carboxamide
CID 114303934
N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 113273147
N-[1-(chloromethyl)-3-methylcyclohexyl]-3,4,5-trifluorobenzamide
CID 114304031
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,6-difluorobenzamide
CID 114304014

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide (CID 114304013) is N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide is CCC(CC)C(=O)NC1(CCl)CCCC(C)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide?
The InChIKey is SWARAZVRERMJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO/c1-4-12(5-2)13(17)16-14(10-15)8-6-7-11(3)9-14/h11-12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide has a molecular weight of 259.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-2-ethylbutanamide is sourced from PubChem (CID 114304013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).