3-(7-methyloctylamino)benzonitrile

C16H24N2 — CID 114004105

IUPAC3-(7-methyloctylamino)benzonitrile
SMILESCC(C)CCCCCCNc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-14(2)8-5-3-4-6-11-18-16-10-7-9-15(12-16)13-17/h7,9-10,12,14,18H,3-6,8,11H2,1-2H3
InChIKeyLXYXADWDOXKWFL-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.58
Rot. Bonds8

About 3-(7-methyloctylamino)benzonitrile

3-(7-methyloctylamino)benzonitrile (PubChem CID 114004105) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-(7-methyloctylamino)benzonitrile.

Molecular Properties

Compound Name3-(7-methyloctylamino)benzonitrile
PubChem CID114004105
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-(7-methyloctylamino)benzonitrile
SMILESCC(C)CCCCCCNc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-14(2)8-5-3-4-6-11-18-16-10-7-9-15(12-16)13-17/h7,9-10,12,14,18H,3-6,8,11H2,1-2H3
InChIKeyLXYXADWDOXKWFL-UHFFFAOYSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.58
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

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3-(pent-4-ynylamino)benzonitrile
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3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
4-(5-methylhexylamino)pyridine-2-carbonitrile
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3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[[(2S)-2-methylbutyl]amino]benzonitrile
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3-(3-cyanoanilino)-N-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyloctylamino)benzonitrile?
The IUPAC name of 3-(7-methyloctylamino)benzonitrile (CID 114004105) is 3-(7-methyloctylamino)benzonitrile.
What is the SMILES notation for 3-(7-methyloctylamino)benzonitrile?
The canonical SMILES for 3-(7-methyloctylamino)benzonitrile is CC(C)CCCCCCNc1cccc(C#N)c1.
What is the InChIKey of 3-(7-methyloctylamino)benzonitrile?
The InChIKey is LXYXADWDOXKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-14(2)8-5-3-4-6-11-18-16-10-7-9-15(12-16)13-17/h7,9-10,12,14,18H,3-6,8,11H2,1-2H3.
What are the key properties of 3-(7-methyloctylamino)benzonitrile?
3-(7-methyloctylamino)benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyloctylamino)benzonitrile is sourced from PubChem (CID 114004105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).