4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline

C16H16ClN3 — CID 135823042

IUPAC4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline
SMILESC/N=C1\NCC(c2ccc(N)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3/c1-19-16-13-7-4-11(17)8-14(13)15(9-20-16)10-2-5-12(18)6-3-10/h2-8,15H,9,18H2,1H3,(H,19,20)
InChIKeyQQXYGUBPFGNETJ-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.03
Rot. Bonds1

About 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline

4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline (PubChem CID 135823042) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline.

Molecular Properties

Compound Name4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline
PubChem CID135823042
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline
SMILESC/N=C1\NCC(c2ccc(N)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3/c1-19-16-13-7-4-11(17)8-14(13)15(9-20-16)10-2-5-12(18)6-3-10/h2-8,15H,9,18H2,1H3,(H,19,20)
InChIKeyQQXYGUBPFGNETJ-UHFFFAOYSA-N
XLogP3.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline?
The IUPAC name of 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline (CID 135823042) is 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline.
What is the SMILES notation for 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline?
The canonical SMILES for 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline is C/N=C1\NCC(c2ccc(N)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline?
The InChIKey is QQXYGUBPFGNETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-19-16-13-7-4-11(17)8-14(13)15(9-20-16)10-2-5-12(18)6-3-10/h2-8,15H,9,18H2,1H3,(H,19,20).
What are the key properties of 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline?
4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline has a molecular weight of 285.78 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-methylimino-3,4-dihydro-2H-isoquinolin-4-yl)aniline is sourced from PubChem (CID 135823042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).