N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide

C17H24ClNO — CID 114306877

IUPACN-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCC1CCCC1CCl)c1ccccc1
InChIInChI=1S/C17H24ClNO/c1-2-16(13-7-4-3-5-8-13)17(20)19-12-15-10-6-9-14(15)11-18/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,20)
InChIKeyOTEGTNSRKBCBGX-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.95
Rot. Bonds6

About N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide

N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide (PubChem CID 114306877) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide
PubChem CID114306877
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC NameN-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCC1CCCC1CCl)c1ccccc1
InChIInChI=1S/C17H24ClNO/c1-2-16(13-7-4-3-5-8-13)17(20)19-12-15-10-6-9-14(15)11-18/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,20)
InChIKeyOTEGTNSRKBCBGX-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.95
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-[(2-bromocyclohexyl)methyl]-2-phenylbutanamide
CID 114312339
N-[2-(chloromethyl)cyclohexyl]-2-phenylbutanamide
CID 106366938
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-ethylbutanamide
CID 114307011
N-[2-(2-phenylbutanoylamino)ethyl]cyclopropanecarboxamide
CID 47111718
N-cycloheptyl-2-phenylbutanamide
CID 2890971
(2S)-N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-phenylpropanamide
CID 129445920
N-[(1-hydroxycyclobutyl)methyl]-2-phenylbutanamide
CID 115643598
N-[(2-methylcyclopentyl)methyl]-2,2-diphenylacetamide
CID 167190715
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide
CID 114757941
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
N-[(1-aminocyclohexyl)methyl]-2-phenylbutanamide
CID 119404563
2-phenyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]butanamide
CID 104971899

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide?
The IUPAC name of N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide (CID 114306877) is N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide is CCC(C(=O)NCC1CCCC1CCl)c1ccccc1.
What is the InChIKey of N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide?
The InChIKey is OTEGTNSRKBCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-2-16(13-7-4-3-5-8-13)17(20)19-12-15-10-6-9-14(15)11-18/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,20).
What are the key properties of N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide?
N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide has a molecular weight of 293.84 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 114306877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).