4-(3-ethoxypropylamino)-3-methoxybenzonitrile

C13H18N2O2 — CID 104848581

IUPAC4-(3-ethoxypropylamino)-3-methoxybenzonitrile
SMILESCCOCCCNc1ccc(C#N)cc1OC
InChIInChI=1S/C13H18N2O2/c1-3-17-8-4-7-15-12-6-5-11(10-14)9-13(12)16-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyTZHUVRWWIFGMLW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.41
Rot. Bonds7

About 4-(3-ethoxypropylamino)-3-methoxybenzonitrile

4-(3-ethoxypropylamino)-3-methoxybenzonitrile (PubChem CID 104848581) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-3-methoxybenzonitrile
PubChem CID104848581
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(3-ethoxypropylamino)-3-methoxybenzonitrile
SMILESCCOCCCNc1ccc(C#N)cc1OC
InChIInChI=1S/C13H18N2O2/c1-3-17-8-4-7-15-12-6-5-11(10-14)9-13(12)16-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyTZHUVRWWIFGMLW-UHFFFAOYSA-N
XLogP2.41
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
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
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382
4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
CID 104848700
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
N-(3-ethoxypropyl)-2-methoxyaniline
CID 65176309
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
2-(4-cyano-2-methoxyanilino)ethanesulfonamide
CID 114385179
4-cyano-N-(2-ethoxyethyl)-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575017
3-(3-aminopropylamino)-4-methoxybenzonitrile
CID 106951112
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)-3-methoxybenzonitrile?
The IUPAC name of 4-(3-ethoxypropylamino)-3-methoxybenzonitrile (CID 104848581) is 4-(3-ethoxypropylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3-ethoxypropylamino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(3-ethoxypropylamino)-3-methoxybenzonitrile is CCOCCCNc1ccc(C#N)cc1OC.
What is the InChIKey of 4-(3-ethoxypropylamino)-3-methoxybenzonitrile?
The InChIKey is TZHUVRWWIFGMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-17-8-4-7-15-12-6-5-11(10-14)9-13(12)16-2/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(3-ethoxypropylamino)-3-methoxybenzonitrile?
4-(3-ethoxypropylamino)-3-methoxybenzonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 104848581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).