4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile

C17H25N3O — CID 79736036

IUPAC4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCC(OCCCN)CC1
InChIInChI=1S/C17H25N3O/c1-14(16-5-3-15(13-19)4-6-16)20-10-7-17(8-11-20)21-12-2-9-18/h3-6,14,17H,2,7-12,18H2,1H3
InChIKeyVVRQXOQEYSHELI-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.45
Rot. Bonds6

About 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile

4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile (PubChem CID 79736036) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile
PubChem CID79736036
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCC(OCCCN)CC1
InChIInChI=1S/C17H25N3O/c1-14(16-5-3-15(13-19)4-6-16)20-10-7-17(8-11-20)21-12-2-9-18/h3-6,14,17H,2,7-12,18H2,1H3
InChIKeyVVRQXOQEYSHELI-UHFFFAOYSA-N
XLogP2.45
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.45
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-(1-pyridin-4-ylethyl)piperidin-4-yl]oxypropan-1-amine
CID 79733015
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133
4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63596877
3-[1-[1-(2-bromophenyl)ethyl]piperidin-4-yl]oxypropan-1-amine
CID 79732026
4-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethyl]benzonitrile
CID 115306976
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile
CID 79737027
4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile
CID 75523914
3-[1-[cyclopropyl(thiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79733009
4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
CID 66203853

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile (CID 79736036) is 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)N1CCC(OCCCN)CC1.
What is the InChIKey of 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile?
The InChIKey is VVRQXOQEYSHELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14(16-5-3-15(13-19)4-6-16)20-10-7-17(8-11-20)21-12-2-9-18/h3-6,14,17H,2,7-12,18H2,1H3.
What are the key properties of 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile?
4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 79736036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).