aniline;3-methylaniline

C13H16N2 — CID 70490422

IUPACaniline;3-methylaniline
SMILESCc1cccc(N)c1.Nc1ccccc1
InChIInChI=1S/C7H9N.C6H7N/c1-6-3-2-4-7(8)5-6;7-6-4-2-1-3-5-6/h2-5H,8H2,1H3;1-5H,7H2
InChIKeyMQFQIIGRFXESTM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.85
Rot. Bonds

About aniline;3-methylaniline

aniline;3-methylaniline (PubChem CID 70490422) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is aniline;3-methylaniline.

Molecular Properties

Compound Nameaniline;3-methylaniline
PubChem CID70490422
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Nameaniline;3-methylaniline
SMILESCc1cccc(N)c1.Nc1ccccc1
InChIInChI=1S/C7H9N.C6H7N/c1-6-3-2-4-7(8)5-6;7-6-4-2-1-3-5-6/h2-5H,8H2,1H3;1-5H,7H2
InChIKeyMQFQIIGRFXESTM-UHFFFAOYSA-N
XLogP2.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylaniline
CID 7934
3-methylaniline chloride
CID 23334103
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CID 145478894
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CID 142238928
3-methylaniline;1-methyl-3-phenoxybenzene
CID 144834027
3-methylaniline;styrene
CID 174647241
3-methylaniline;sulfurous acid
CID 70507221
benzene-1,2-dicarbonitrile;3-methylaniline
CID 175575510
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
3-methylaniline;N-methyl-N-phenylformamide
CID 174963220
but-1-yne;3-methylaniline
CID 158449016
copper;bis(3-methylaniline);oxalate
CID 3044027

Frequently Asked Questions

What is the IUPAC name of aniline;3-methylaniline?
The IUPAC name of aniline;3-methylaniline (CID 70490422) is aniline;3-methylaniline.
What is the SMILES notation for aniline;3-methylaniline?
The canonical SMILES for aniline;3-methylaniline is Cc1cccc(N)c1.Nc1ccccc1.
What is the InChIKey of aniline;3-methylaniline?
The InChIKey is MQFQIIGRFXESTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H7N/c1-6-3-2-4-7(8)5-6;7-6-4-2-1-3-5-6/h2-5H,8H2,1H3;1-5H,7H2.
What are the key properties of aniline;3-methylaniline?
aniline;3-methylaniline has a molecular weight of 200.28 g/mol, XLogP of 2.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-methylaniline is sourced from PubChem (CID 70490422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).