4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline

C17H17N3 — CID 82584223

IUPAC4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline
SMILESCc1ccc2c(CN)ncc(-c3ccc(N)cc3)c2c1
InChIInChI=1S/C17H17N3/c1-11-2-7-14-15(8-11)16(10-20-17(14)9-18)12-3-5-13(19)6-4-12/h2-8,10H,9,18-19H2,1H3
InChIKeyWAFXYVWQSXFUKC-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.25
Rot. Bonds2

About 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline

4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline (PubChem CID 82584223) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline
PubChem CID82584223
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline
SMILESCc1ccc2c(CN)ncc(-c3ccc(N)cc3)c2c1
InChIInChI=1S/C17H17N3/c1-11-2-7-14-15(8-11)16(10-20-17(14)9-18)12-3-5-13(19)6-4-12/h2-8,10H,9,18-19H2,1H3
InChIKeyWAFXYVWQSXFUKC-UHFFFAOYSA-N
XLogP3.25
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline?
The IUPAC name of 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline (CID 82584223) is 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline.
What is the SMILES notation for 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline?
The canonical SMILES for 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline is Cc1ccc2c(CN)ncc(-c3ccc(N)cc3)c2c1.
What is the InChIKey of 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline?
The InChIKey is WAFXYVWQSXFUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-11-2-7-14-15(8-11)16(10-20-17(14)9-18)12-3-5-13(19)6-4-12/h2-8,10H,9,18-19H2,1H3.
What are the key properties of 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline?
4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline has a molecular weight of 263.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)-6-methylisoquinolin-4-yl]aniline is sourced from PubChem (CID 82584223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).