N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide

C13H24ClNO — CID 115456181

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCC1(CCl)CC1)C(C)(C)C
InChIInChI=1S/C13H24ClNO/c1-10(12(2,3)4)7-11(16)15-9-13(8-14)5-6-13/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyYPPRRVYZZMNXFG-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.19
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide (PubChem CID 115456181) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide
PubChem CID115456181
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NCC1(CCl)CC1)C(C)(C)C
InChIInChI=1S/C13H24ClNO/c1-10(12(2,3)4)7-11(16)15-9-13(8-14)5-6-13/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyYPPRRVYZZMNXFG-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-hydroxy-4-methylcyclohexyl)methyl]-3,4,4-trimethylpentanamide
CID 65119708
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3,4,4-trimethylpentanamide
CID 120890413
1-[(3,4,4-trimethylpentanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362424
N-[[1-(chloromethyl)cyclopropyl]methyl]-2,3-dimethylbutanamide
CID 115456092
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-3,4,4-trimethylpentanamide
CID 65123948
N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide
CID 115456097
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide
CID 114758016
1-(chloromethyl)-1-(2,3,3-trimethylbutyl)cyclopropane
CID 165443278
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpropanamide
CID 103969430
2-hydroxy-3-(3,4,4-trimethylpentanoylamino)propanoic acid
CID 66166062
N-cyclopropyl-3,4,4-trimethylpentanamide
CID 63820853
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide (CID 115456181) is N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide is CC(CC(=O)NCC1(CCl)CC1)C(C)(C)C.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide?
The InChIKey is YPPRRVYZZMNXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-10(12(2,3)4)7-11(16)15-9-13(8-14)5-6-13/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide has a molecular weight of 245.79 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 115456181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).