4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile

C16H22FN3O — CID 79736873

IUPAC4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCC(OCCCN)CC2)c(F)c1
InChIInChI=1S/C16H22FN3O/c17-16-10-13(11-19)2-3-14(16)12-20-7-4-15(5-8-20)21-9-1-6-18/h2-3,10,15H,1,4-9,12,18H2
InChIKeyOVCHLQSEWHTGMO-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.03
Rot. Bonds6

About 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile

4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 79736873) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID79736873
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCC(OCCCN)CC2)c(F)c1
InChIInChI=1S/C16H22FN3O/c17-16-10-13(11-19)2-3-14(16)12-20-7-4-15(5-8-20)21-9-1-6-18/h2-3,10,15H,1,4-9,12,18H2
InChIKeyOVCHLQSEWHTGMO-UHFFFAOYSA-N
XLogP2.03
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 114851329
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133
3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
CID 100664156
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 81490932
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
2-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 114858092
3-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732218
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile (CID 79736873) is 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile is N#Cc1ccc(CN2CCC(OCCCN)CC2)c(F)c1.
What is the InChIKey of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is OVCHLQSEWHTGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-16-10-13(11-19)2-3-14(16)12-20-7-4-15(5-8-20)21-9-1-6-18/h2-3,10,15H,1,4-9,12,18H2.
What are the key properties of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 291.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 79736873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).