N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine

C13H21F2N3 — CID 114223797

IUPACN-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESFC1(F)CCC(CNCCCCn2ccnc2)C1
InChIInChI=1S/C13H21F2N3/c14-13(15)4-3-12(9-13)10-16-5-1-2-7-18-8-6-17-11-18/h6,8,11-12,16H,1-5,7,9-10H2
InChIKeyXUGWMRJKDKILDH-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.69
Rot. Bonds7

About N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine

N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 114223797) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID114223797
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESFC1(F)CCC(CNCCCCn2ccnc2)C1
InChIInChI=1S/C13H21F2N3/c14-13(15)4-3-12(9-13)10-16-5-1-2-7-18-8-6-17-11-18/h6,8,11-12,16H,1-5,7,9-10H2
InChIKeyXUGWMRJKDKILDH-UHFFFAOYSA-N
XLogP2.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R)-3,3-difluorocyclopentyl]methyl]imidazole
CID 129320568
1-[(3,3-difluorocyclopentyl)methyl]imidazole
CID 126782218
4-imidazol-1-yl-N-(piperidin-3-ylmethyl)butan-1-amine
CID 80555259
N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 106122739
1-cyclopentyl-3-(4-imidazol-1-ylbutylamino)propan-2-ol
CID 103157604
[1-[(4-imidazol-1-ylbutylamino)methyl]cyclohexyl]methanol
CID 81418834
3-cyclopentyl-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114136924
2-imidazol-1-yl-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 62659083
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
tert-butyl 2-[(4-imidazol-1-ylbutylamino)methyl]pyrrolidine-1-carboxylate
CID 106638257
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 63683145
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 114223797) is N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine is FC1(F)CCC(CNCCCCn2ccnc2)C1.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is XUGWMRJKDKILDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3/c14-13(15)4-3-12(9-13)10-16-5-1-2-7-18-8-6-17-11-18/h6,8,11-12,16H,1-5,7,9-10H2.
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 257.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 114223797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).