4-(4-aminopentyl)benzonitrile

C12H16N2 — CID 83927457

IUPAC4-(4-aminopentyl)benzonitrile
SMILESCC(N)CCCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2/c1-10(14)3-2-4-11-5-7-12(9-13)8-6-11/h5-8,10H,2-4,14H2,1H3
InChIKeyXTDQLUSFJJFDBA-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.23
Rot. Bonds4

About 4-(4-aminopentyl)benzonitrile

4-(4-aminopentyl)benzonitrile (PubChem CID 83927457) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-(4-aminopentyl)benzonitrile.

Molecular Properties

Compound Name4-(4-aminopentyl)benzonitrile
PubChem CID83927457
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name4-(4-aminopentyl)benzonitrile
SMILESCC(N)CCCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2/c1-10(14)3-2-4-11-5-7-12(9-13)8-6-11/h5-8,10H,2-4,14H2,1H3
InChIKeyXTDQLUSFJJFDBA-UHFFFAOYSA-N
XLogP2.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-aminohexyl)benzonitrile
CID 83927455
4-(3-cyanopropyl)benzonitrile
CID 83927462
4-(3-hydroxybutyl)benzonitrile
CID 115110861
4-heptylbenzonitrile
CID 575863
4-(5-aminopentyl)benzonitrile
CID 19004238
4-(3-methyloctyl)benzonitrile
CID 142102737
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-[3-[4-(dimethylamino)phenyl]propyl]benzonitrile
CID 71380052
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-(2-aminohexyl)benzonitrile
CID 174547393
6-amino-N-(4-cyanophenyl)-2-methylheptanamide
CID 65293297
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopentyl)benzonitrile?
The IUPAC name of 4-(4-aminopentyl)benzonitrile (CID 83927457) is 4-(4-aminopentyl)benzonitrile.
What is the SMILES notation for 4-(4-aminopentyl)benzonitrile?
The canonical SMILES for 4-(4-aminopentyl)benzonitrile is CC(N)CCCc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-aminopentyl)benzonitrile?
The InChIKey is XTDQLUSFJJFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-10(14)3-2-4-11-5-7-12(9-13)8-6-11/h5-8,10H,2-4,14H2,1H3.
What are the key properties of 4-(4-aminopentyl)benzonitrile?
4-(4-aminopentyl)benzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopentyl)benzonitrile is sourced from PubChem (CID 83927457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).