4-[1-(5-methylhexylamino)ethyl]benzonitrile

C16H24N2 — CID 79040522

IUPAC4-[1-(5-methylhexylamino)ethyl]benzonitrile
SMILESCC(C)CCCCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H24N2/c1-13(2)6-4-5-11-18-14(3)16-9-7-15(12-17)8-10-16/h7-10,13-14,18H,4-6,11H2,1-3H3
InChIKeyWXKFWBCBKGQUFZ-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.04
Rot. Bonds7

About 4-[1-(5-methylhexylamino)ethyl]benzonitrile

4-[1-(5-methylhexylamino)ethyl]benzonitrile (PubChem CID 79040522) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-[1-(5-methylhexylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(5-methylhexylamino)ethyl]benzonitrile
PubChem CID79040522
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name4-[1-(5-methylhexylamino)ethyl]benzonitrile
SMILESCC(C)CCCCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H24N2/c1-13(2)6-4-5-11-18-14(3)16-9-7-15(12-17)8-10-16/h7-10,13-14,18H,4-6,11H2,1-3H3
InChIKeyWXKFWBCBKGQUFZ-UHFFFAOYSA-N
XLogP4.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[1-(4-methylphenyl)ethyl]hexan-1-amine
CID 115325063
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
4-[1-(4-cyanophenyl)ethylamino]-N-methylbutanamide
CID 63892264
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
N-[1-(3,4-dimethylphenyl)ethyl]-7-methyloctan-1-amine
CID 43098047
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
CID 113287377
4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile
CID 103921220
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
N-[1-(4-ethoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 54914008
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methylhexylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(5-methylhexylamino)ethyl]benzonitrile (CID 79040522) is 4-[1-(5-methylhexylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(5-methylhexylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(5-methylhexylamino)ethyl]benzonitrile is CC(C)CCCCNC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(5-methylhexylamino)ethyl]benzonitrile?
The InChIKey is WXKFWBCBKGQUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-13(2)6-4-5-11-18-14(3)16-9-7-15(12-17)8-10-16/h7-10,13-14,18H,4-6,11H2,1-3H3.
What are the key properties of 4-[1-(5-methylhexylamino)ethyl]benzonitrile?
4-[1-(5-methylhexylamino)ethyl]benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylhexylamino)ethyl]benzonitrile is sourced from PubChem (CID 79040522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).