3-methyl-5-(quinolin-4-ylmethyl)aniline

C17H16N2 — CID 107579575

IUPAC3-methyl-5-(quinolin-4-ylmethyl)aniline
SMILESCc1cc(N)cc(Cc2ccnc3ccccc23)c1
InChIInChI=1S/C17H16N2/c1-12-8-13(11-15(18)9-12)10-14-6-7-19-17-5-3-2-4-16(14)17/h2-9,11H,10,18H2,1H3
InChIKeyCMTVUTGYWFSAHB-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.72
Rot. Bonds2

About 3-methyl-5-(quinolin-4-ylmethyl)aniline

3-methyl-5-(quinolin-4-ylmethyl)aniline (PubChem CID 107579575) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methyl-5-(quinolin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-methyl-5-(quinolin-4-ylmethyl)aniline
PubChem CID107579575
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name3-methyl-5-(quinolin-4-ylmethyl)aniline
SMILESCc1cc(N)cc(Cc2ccnc3ccccc23)c1
InChIInChI=1S/C17H16N2/c1-12-8-13(11-15(18)9-12)10-14-6-7-19-17-5-3-2-4-16(14)17/h2-9,11H,10,18H2,1H3
InChIKeyCMTVUTGYWFSAHB-UHFFFAOYSA-N
XLogP3.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-methyl-5-(quinolin-4-ylmethyl)aniline?
The IUPAC name of 3-methyl-5-(quinolin-4-ylmethyl)aniline (CID 107579575) is 3-methyl-5-(quinolin-4-ylmethyl)aniline.
What is the SMILES notation for 3-methyl-5-(quinolin-4-ylmethyl)aniline?
The canonical SMILES for 3-methyl-5-(quinolin-4-ylmethyl)aniline is Cc1cc(N)cc(Cc2ccnc3ccccc23)c1.
What is the InChIKey of 3-methyl-5-(quinolin-4-ylmethyl)aniline?
The InChIKey is CMTVUTGYWFSAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-12-8-13(11-15(18)9-12)10-14-6-7-19-17-5-3-2-4-16(14)17/h2-9,11H,10,18H2,1H3.
What are the key properties of 3-methyl-5-(quinolin-4-ylmethyl)aniline?
3-methyl-5-(quinolin-4-ylmethyl)aniline has a molecular weight of 248.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(quinolin-4-ylmethyl)aniline is sourced from PubChem (CID 107579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).