3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine

C16H21N3 — CID 174805815

IUPAC3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine
SMILESCc1cccc(N)c1.Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C9H12N2.C7H9N/c10-8-4-3-7-2-1-5-11-9(7)6-8;1-6-3-2-4-7(8)5-6/h3-4,6,11H,1-2,5,10H2;2-5H,8H2,1H3
InChIKeyXOOSRRCNZUEPHN-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.20
Rot. Bonds

About 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine

3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine (PubChem CID 174805815) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine.

Molecular Properties

Compound Name3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine
PubChem CID174805815
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine
SMILESCc1cccc(N)c1.Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C9H12N2.C7H9N/c10-8-4-3-7-2-1-5-11-9(7)6-8;1-6-3-2-4-7(8)5-6/h3-4,6,11H,1-2,5,10H2;2-5H,8H2,1H3
InChIKeyXOOSRRCNZUEPHN-UHFFFAOYSA-N
XLogP3.20
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydro-1H-1-benzazepin-8-amine
CID 18444221
ethane;7-methyl-1,2,3,4-tetrahydroquinoline
CID 142224426
3-methylaniline chloride
CID 23334103
8-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine;molecular hydrogen
CID 143099737
3-methylaniline
CID 7934
2,3-dihydro-1H-indol-6-amine;2-methylpropane-2-thiol
CID 145296719
ethane;6-methyl-1,2,3,4-tetrahydroquinoline
CID 144598135
6-methyl-1,2,3,4-tetrahydroquinoline;molecular iodine
CID 159662716
ethane;ethene;3-methylaniline
CID 145478894
aniline;3-methylaniline
CID 70490422
7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline;dihydrochloride
CID 52983751
1,2,3,4-tetrahydroquinoline;hydrobromide
CID 19771761

Frequently Asked Questions

What is the IUPAC name of 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine?
The IUPAC name of 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine (CID 174805815) is 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine.
What is the SMILES notation for 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine?
The canonical SMILES for 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine is Cc1cccc(N)c1.Nc1ccc2c(c1)NCCC2.
What is the InChIKey of 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine?
The InChIKey is XOOSRRCNZUEPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C7H9N/c10-8-4-3-7-2-1-5-11-9(7)6-8;1-6-3-2-4-7(8)5-6/h3-4,6,11H,1-2,5,10H2;2-5H,8H2,1H3.
What are the key properties of 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine?
3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine has a molecular weight of 255.37 g/mol, XLogP of 3.20, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylaniline;1,2,3,4-tetrahydroquinolin-7-amine is sourced from PubChem (CID 174805815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).