4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile

C16H23N3 — CID 63596877

IUPAC4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
SMILESCC(N)C1CCN(C(C)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H23N3/c1-12(18)15-7-9-19(10-8-15)13(2)16-5-3-14(11-17)4-6-16/h3-6,12-13,15H,7-10,18H2,1-2H3
InChIKeyUSQJPVMQLYWILI-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.68
Rot. Bonds3

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

4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile (PubChem CID 63596877) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
PubChem CID63596877
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
SMILESCC(N)C1CCN(C(C)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H23N3/c1-12(18)15-7-9-19(10-8-15)13(2)16-5-3-14(11-17)4-6-16/h3-6,12-13,15H,7-10,18H2,1-2H3
InChIKeyUSQJPVMQLYWILI-UHFFFAOYSA-N
XLogP2.68
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920985
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
1-[1-[1-(4-methylsulfonylphenyl)ethyl]piperidin-4-yl]ethanamine
CID 63595825
4-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethyl]benzonitrile
CID 115306976
4-[1-[4-(3-aminopropoxy)piperidin-1-yl]ethyl]benzonitrile
CID 79736036
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile
CID 75523914
4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
CID 66203853
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630141
1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-4-yl]ethanamine
CID 63595990
1-[1-[1-(3-bromophenyl)ethyl]piperidin-4-yl]ethanamine
CID 63595473
4-[amino(cyclopropyl)methyl]benzonitrile
CID 55282712

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile (CID 63596877) is 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile is CC(N)C1CCN(C(C)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile?
The InChIKey is USQJPVMQLYWILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12(18)15-7-9-19(10-8-15)13(2)16-5-3-14(11-17)4-6-16/h3-6,12-13,15H,7-10,18H2,1-2H3.
What are the key properties of 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile?
4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 63596877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).