2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine

C26H34N4O — CID 89147662

IUPAC2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)Cc2cc(N)cc(C3CC3)c2N)n1
InChIInChI=1S/C26H34N4O/c1-3-4-8-22-15-19-7-5-6-9-23(19)26(29-22)31-13-12-30(2)17-20-14-21(27)16-24(25(20)28)18-10-11-18/h5-7,9,14-16,18H,3-4,8,10-13,17,27-28H2,1-2H3
InChIKeyCMLDXJSAIZNZPR-UHFFFAOYSA-N
MW418.59 g/mol
LogP5.13
Rot. Bonds10

About 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine

2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine (PubChem CID 89147662) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine
PubChem CID89147662
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)Cc2cc(N)cc(C3CC3)c2N)n1
InChIInChI=1S/C26H34N4O/c1-3-4-8-22-15-19-7-5-6-9-23(19)26(29-22)31-13-12-30(2)17-20-14-21(27)16-24(25(20)28)18-10-11-18/h5-7,9,14-16,18H,3-4,8,10-13,17,27-28H2,1-2H3
InChIKeyCMLDXJSAIZNZPR-UHFFFAOYSA-N
XLogP5.13
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine?
The IUPAC name of 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine (CID 89147662) is 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine.
What is the SMILES notation for 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine?
The canonical SMILES for 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine is CCCCc1cc2ccccc2c(OCCN(C)Cc2cc(N)cc(C3CC3)c2N)n1.
What is the InChIKey of 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine?
The InChIKey is CMLDXJSAIZNZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O/c1-3-4-8-22-15-19-7-5-6-9-23(19)26(29-22)31-13-12-30(2)17-20-14-21(27)16-24(25(20)28)18-10-11-18/h5-7,9,14-16,18H,3-4,8,10-13,17,27-28H2,1-2H3.
What are the key properties of 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine?
2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine has a molecular weight of 418.59 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]methyl]-6-cyclopropylbenzene-1,4-diamine is sourced from PubChem (CID 89147662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).