2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile

C18H26N4 — CID 142008369

IUPAC2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1C1(C2CCN2)CCN(CCCN)CC1
InChIInChI=1S/C18H26N4/c19-9-3-11-22-12-7-18(8-13-22,17-6-10-21-17)16-5-2-1-4-15(16)14-20/h1-2,4-5,17,21H,3,6-13,19H2
InChIKeyIUCAISXZIQOTNE-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.60
Rot. Bonds5

About 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile

2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile (PubChem CID 142008369) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile
PubChem CID142008369
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1C1(C2CCN2)CCN(CCCN)CC1
InChIInChI=1S/C18H26N4/c19-9-3-11-22-12-7-18(8-13-22,17-6-10-21-17)16-5-2-1-4-15(16)14-20/h1-2,4-5,17,21H,3,6-13,19H2
InChIKeyIUCAISXZIQOTNE-UHFFFAOYSA-N
XLogP1.60
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,4-diphenylpiperidin-1-yl)propan-1-amine;propan-1-amine
CID 19079346
2-[1-(3-aminopropyl)piperidin-4-yl]-4-fluorobenzonitrile;hydrochloride
CID 18326590
2-[[1-(2-aminoethyl)piperidin-4-yl]amino]benzonitrile
CID 117027563
2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate
CID 10591445
2-[(2S)-2-(aminomethyl)oxetan-2-yl]benzonitrile
CID 172583805
2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 82147862
2-[(2S)-azetidin-2-yl]benzonitrile
CID 55278717
1-(3-aminopropyl)-4-phenylpiperidine-4-carbaldehyde;dihydrochloride
CID 138397800
2-(1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-4-ylmethyl)benzonitrile
CID 66633852
4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
1-[2-[4-(3-aminopropyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 82897279

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile (CID 142008369) is 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile is N#Cc1ccccc1C1(C2CCN2)CCN(CCCN)CC1.
What is the InChIKey of 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile?
The InChIKey is IUCAISXZIQOTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c19-9-3-11-22-12-7-18(8-13-22,17-6-10-21-17)16-5-2-1-4-15(16)14-20/h1-2,4-5,17,21H,3,6-13,19H2.
What are the key properties of 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile?
2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile has a molecular weight of 298.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropyl)-4-(azetidin-2-yl)piperidin-4-yl]benzonitrile is sourced from PubChem (CID 142008369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).