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

C16H23N3O — CID 79732133

IUPAC4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(OCCCN)CC2)cc1
InChIInChI=1S/C16H23N3O/c17-8-1-11-20-16-6-9-19(10-7-16)13-15-4-2-14(12-18)3-5-15/h2-5,16H,1,6-11,13,17H2
InChIKeyOXDPNZVRESSDKL-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.89
Rot. Bonds6

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

4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile (PubChem CID 79732133) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
PubChem CID79732133
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(OCCCN)CC2)cc1
InChIInChI=1S/C16H23N3O/c17-8-1-11-20-16-6-9-19(10-7-16)13-15-4-2-14(12-18)3-5-15/h2-5,16H,1,6-11,13,17H2
InChIKeyOXDPNZVRESSDKL-UHFFFAOYSA-N
XLogP1.89
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.89
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

4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile
CID 79736036
3-[1-(furan-3-ylmethyl)piperidin-4-yl]oxypropan-1-amine
CID 79732216
3-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732218
3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732597
2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyethanamine
CID 82689141
3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 114851329
3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79733104
3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 81490932
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
3-[4-(3-aminopropoxy)piperidin-1-yl]-2-phenylpropanenitrile
CID 79737027
4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
CID 79737068

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile (CID 79732133) is 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(OCCCN)CC2)cc1.
What is the InChIKey of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is OXDPNZVRESSDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c17-8-1-11-20-16-6-9-19(10-7-16)13-15-4-2-14(12-18)3-5-15/h2-5,16H,1,6-11,13,17H2.
What are the key properties of 4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile?
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 1.89, 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]benzonitrile is sourced from PubChem (CID 79732133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).