4-(heptylamino)-3-methoxybenzonitrile

C15H22N2O — CID 104848308

IUPAC4-(heptylamino)-3-methoxybenzonitrile
SMILESCCCCCCCNc1ccc(C#N)cc1OC
InChIInChI=1S/C15H22N2O/c1-3-4-5-6-7-10-17-14-9-8-13(12-16)11-15(14)18-2/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeyISELZHFXACCYRZ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.95
Rot. Bonds8

About 4-(heptylamino)-3-methoxybenzonitrile

4-(heptylamino)-3-methoxybenzonitrile (PubChem CID 104848308) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(heptylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(heptylamino)-3-methoxybenzonitrile
PubChem CID104848308
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(heptylamino)-3-methoxybenzonitrile
SMILESCCCCCCCNc1ccc(C#N)cc1OC
InChIInChI=1S/C15H22N2O/c1-3-4-5-6-7-10-17-14-9-8-13(12-16)11-15(14)18-2/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeyISELZHFXACCYRZ-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
2,4-dimethoxy-N-pentylaniline
CID 28570496
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
2-(4-cyano-2-methoxyanilino)ethanesulfonamide
CID 114385179
N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
3-(3-aminopropylamino)-4-methoxybenzonitrile
CID 106951112
3-methoxy-4-[[6-(propylamino)pyrazin-2-yl]amino]benzonitrile
CID 104850186
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328

Frequently Asked Questions

What is the IUPAC name of 4-(heptylamino)-3-methoxybenzonitrile?
The IUPAC name of 4-(heptylamino)-3-methoxybenzonitrile (CID 104848308) is 4-(heptylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(heptylamino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(heptylamino)-3-methoxybenzonitrile is CCCCCCCNc1ccc(C#N)cc1OC.
What is the InChIKey of 4-(heptylamino)-3-methoxybenzonitrile?
The InChIKey is ISELZHFXACCYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-4-5-6-7-10-17-14-9-8-13(12-16)11-15(14)18-2/h8-9,11,17H,3-7,10H2,1-2H3.
What are the key properties of 4-(heptylamino)-3-methoxybenzonitrile?
4-(heptylamino)-3-methoxybenzonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 104848308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).