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

C15H20ClN3O — CID 79737068

IUPAC4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC(OCCCN)CC2)cc1Cl
InChIInChI=1S/C15H20ClN3O/c16-15-10-13(3-2-12(15)11-18)19-7-4-14(5-8-19)20-9-1-6-17/h2-3,10,14H,1,4-9,17H2
InChIKeyZNSCGJCKXKVYJP-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.55
Rot. Bonds5

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

4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile (PubChem CID 79737068) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
PubChem CID79737068
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC(OCCCN)CC2)cc1Cl
InChIInChI=1S/C15H20ClN3O/c16-15-10-13(3-2-12(15)11-18)19-7-4-14(5-8-19)20-9-1-6-17/h2-3,10,14H,1,4-9,17H2
InChIKeyZNSCGJCKXKVYJP-UHFFFAOYSA-N
XLogP2.55
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.55
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

2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465494
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
3-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736549
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
CID 133337445
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133
3-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]oxypropan-1-amine
CID 79734904
1-[1-(3-chloro-4-cyanophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 133297208
4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 70960757
2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133348150
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
CID 133300121

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile (CID 79737068) is 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile is N#Cc1ccc(N2CCC(OCCCN)CC2)cc1Cl.
What is the InChIKey of 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is ZNSCGJCKXKVYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-15-10-13(3-2-12(15)11-18)19-7-4-14(5-8-19)20-9-1-6-17/h2-3,10,14H,1,4-9,17H2.
What are the key properties of 4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile?
4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 293.80 g/mol, XLogP of 2.55, 5 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]-2-chlorobenzonitrile is sourced from PubChem (CID 79737068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).