3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile

C17H25N3O — CID 79737027

IUPAC3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile
SMILESN#CC(CN1CCC(OCCCN)CC1)c1ccccc1
InChIInChI=1S/C17H25N3O/c18-9-4-12-21-17-7-10-20(11-8-17)14-16(13-19)15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-12,14,18H2
InChIKeyGLDJGOXZJMSDKJ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.12
Rot. Bonds7

About 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile

3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile (PubChem CID 79737027) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile
PubChem CID79737027
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile
SMILESN#CC(CN1CCC(OCCCN)CC1)c1ccccc1
InChIInChI=1S/C17H25N3O/c18-9-4-12-21-17-7-10-20(11-8-17)14-16(13-19)15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-12,14,18H2
InChIKeyGLDJGOXZJMSDKJ-UHFFFAOYSA-N
XLogP2.12
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.12
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-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylpropanenitrile
CID 82696688
3-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylpropanenitrile
CID 115302064
1-(2-cyano-2-phenylethyl)piperidine-4-carboxamide
CID 64535939
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133
3-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylpropanamide
CID 79735235
4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile
CID 79736036
1-[2-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]pyridin-2-one
CID 82906952
3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732606
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide
CID 119661612
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile?
The IUPAC name of 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile (CID 79737027) is 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile?
The canonical SMILES for 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile is N#CC(CN1CCC(OCCCN)CC1)c1ccccc1.
What is the InChIKey of 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile?
The InChIKey is GLDJGOXZJMSDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c18-9-4-12-21-17-7-10-20(11-8-17)14-16(13-19)15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-12,14,18H2.
What are the key properties of 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile?
3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile has a molecular weight of 287.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile is sourced from PubChem (CID 79737027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).