N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide

C9H16ClNO — CID 115456097

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]butanamide
SMILESCCCC(=O)NCC1(CCl)CC1
InChIInChI=1S/C9H16ClNO/c1-2-3-8(12)11-7-9(6-10)4-5-9/h2-7H2,1H3,(H,11,12)
InChIKeyIHXCRQXDCOZUOT-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.92
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide

N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide (PubChem CID 115456097) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]butanamide
PubChem CID115456097
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]butanamide
SMILESCCCC(=O)NCC1(CCl)CC1
InChIInChI=1S/C9H16ClNO/c1-2-3-8(12)11-7-9(6-10)4-5-9/h2-7H2,1H3,(H,11,12)
InChIKeyIHXCRQXDCOZUOT-UHFFFAOYSA-N
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.92
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)cyclopentyl]methyl]octanamide
CID 115363870
N-[[1-(chloromethyl)cyclohexyl]methyl]decanamide
CID 103969577
N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 110292524
N-[[4-[(butanoylamino)methyl]oxan-4-yl]methyl]butanamide
CID 122140485
N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide
CID 115456181
3-amino-N-[(1-ethylcyclopropyl)methyl]propanamide
CID 103796646
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-cyclopentylpropanamide
CID 103969470
N-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]butanamide
CID 111445246
N-[[1-(bromomethyl)cyclopropyl]methyl]dodecanamide
CID 115456236
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
N-[[1-(chloromethyl)cyclopropyl]methyl]-2,3-dimethylbutanamide
CID 115456092
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-(4-chlorophenyl)acetamide
CID 115455902

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide (CID 115456097) is N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide is CCCC(=O)NCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide?
The InChIKey is IHXCRQXDCOZUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-2-3-8(12)11-7-9(6-10)4-5-9/h2-7H2,1H3,(H,11,12).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide has a molecular weight of 189.69 g/mol, XLogP of 1.92, 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]butanamide is sourced from PubChem (CID 115456097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).