3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline

C16H18N2 — CID 83970453

IUPAC3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
SMILESCc1cccc2c1CCNC2c1cccc(N)c1
InChIInChI=1S/C16H18N2/c1-11-4-2-7-15-14(11)8-9-18-16(15)12-5-3-6-13(17)10-12/h2-7,10,16,18H,8-9,17H2,1H3
InChIKeyDDZFVCUFPLGVTO-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.81
Rot. Bonds1

About 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline

3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline (PubChem CID 83970453) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline.

Molecular Properties

Compound Name3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
PubChem CID83970453
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
SMILESCc1cccc2c1CCNC2c1cccc(N)c1
InChIInChI=1S/C16H18N2/c1-11-4-2-7-15-14(11)8-9-18-16(15)12-5-3-6-13(17)10-12/h2-7,10,16,18H,8-9,17H2,1H3
InChIKeyDDZFVCUFPLGVTO-UHFFFAOYSA-N
XLogP2.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline?
The IUPAC name of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline (CID 83970453) is 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline.
What is the SMILES notation for 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline?
The canonical SMILES for 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline is Cc1cccc2c1CCNC2c1cccc(N)c1.
What is the InChIKey of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline?
The InChIKey is DDZFVCUFPLGVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-11-4-2-7-15-14(11)8-9-18-16(15)12-5-3-6-13(17)10-12/h2-7,10,16,18H,8-9,17H2,1H3.
What are the key properties of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline?
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline has a molecular weight of 238.33 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)aniline is sourced from PubChem (CID 83970453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).