4-(2-aminohexyl)benzonitrile

C13H18N2 — CID 174547393

IUPAC4-(2-aminohexyl)benzonitrile
SMILESCCCCC(N)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2/c1-2-3-4-13(15)9-11-5-7-12(10-14)8-6-11/h5-8,13H,2-4,9,15H2,1H3
InChIKeyXVSKYRPMJBGOSC-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.62
Rot. Bonds5

About 4-(2-aminohexyl)benzonitrile

4-(2-aminohexyl)benzonitrile (PubChem CID 174547393) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-(2-aminohexyl)benzonitrile.

Molecular Properties

Compound Name4-(2-aminohexyl)benzonitrile
PubChem CID174547393
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-(2-aminohexyl)benzonitrile
SMILESCCCCC(N)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2/c1-2-3-4-13(15)9-11-5-7-12(10-14)8-6-11/h5-8,13H,2-4,9,15H2,1H3
InChIKeyXVSKYRPMJBGOSC-UHFFFAOYSA-N
XLogP2.62
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-propylphenyl)hexan-2-amine
CID 82255234
4-(4-aminohexyl)benzonitrile
CID 83927455
1-(4-ethylphenyl)undecan-2-amine
CID 115803351
4-[2-(sulfanylmethyl)tridecyl]benzonitrile
CID 21492436
4-heptylbenzonitrile
CID 575863
1-(4-fluorophenyl)undecan-2-amine
CID 63412478
4-(2-aminooctyl)phenol
CID 69403996
1-(4-fluorophenyl)octan-2-amine
CID 62600868
1-(4-tert-butylphenyl)octan-2-amine
CID 115842872
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-amine
CID 146224491
4-[4-(2-fluorobutyl)phenyl]benzonitrile;4-[4-(1-fluoropentyl)phenyl]benzonitrile
CID 67921295

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminohexyl)benzonitrile?
The IUPAC name of 4-(2-aminohexyl)benzonitrile (CID 174547393) is 4-(2-aminohexyl)benzonitrile.
What is the SMILES notation for 4-(2-aminohexyl)benzonitrile?
The canonical SMILES for 4-(2-aminohexyl)benzonitrile is CCCCC(N)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-aminohexyl)benzonitrile?
The InChIKey is XVSKYRPMJBGOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-3-4-13(15)9-11-5-7-12(10-14)8-6-11/h5-8,13H,2-4,9,15H2,1H3.
What are the key properties of 4-(2-aminohexyl)benzonitrile?
4-(2-aminohexyl)benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminohexyl)benzonitrile is sourced from PubChem (CID 174547393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).