4-(4-hydroxybutylamino)-3-methoxybenzonitrile

C12H16N2O2 — CID 104848657

IUPAC4-(4-hydroxybutylamino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCCCCO
InChIInChI=1S/C12H16N2O2/c1-16-12-8-10(9-13)4-5-11(12)14-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyOAANDYXACINDSJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.75
Rot. Bonds6

About 4-(4-hydroxybutylamino)-3-methoxybenzonitrile

4-(4-hydroxybutylamino)-3-methoxybenzonitrile (PubChem CID 104848657) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(4-hydroxybutylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-hydroxybutylamino)-3-methoxybenzonitrile
PubChem CID104848657
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(4-hydroxybutylamino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCCCCO
InChIInChI=1S/C12H16N2O2/c1-16-12-8-10(9-13)4-5-11(12)14-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyOAANDYXACINDSJ-UHFFFAOYSA-N
XLogP1.75
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
2-(4-cyano-2-methoxyanilino)ethanesulfonamide
CID 114385179
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile
CID 104848351
3-(3-aminopropylamino)-4-methoxybenzonitrile
CID 106951112
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
N-tert-butyl-2-(4-cyano-2-methoxyanilino)acetamide
CID 104848764
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutylamino)-3-methoxybenzonitrile?
The IUPAC name of 4-(4-hydroxybutylamino)-3-methoxybenzonitrile (CID 104848657) is 4-(4-hydroxybutylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(4-hydroxybutylamino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(4-hydroxybutylamino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCCCCO.
What is the InChIKey of 4-(4-hydroxybutylamino)-3-methoxybenzonitrile?
The InChIKey is OAANDYXACINDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-16-12-8-10(9-13)4-5-11(12)14-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-hydroxybutylamino)-3-methoxybenzonitrile?
4-(4-hydroxybutylamino)-3-methoxybenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 104848657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).