3-chloro-5-methylaniline;ethane

C9H14ClN — CID 142083431

IUPAC3-chloro-5-methylaniline;ethane
SMILESCC.Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C7H8ClN.C2H6/c1-5-2-6(8)4-7(9)3-5;1-2/h2-4H,9H2,1H3;1-2H3
InChIKeyXXEYQVRTPABLAE-UHFFFAOYSA-N
MW171.67 g/mol
LogP3.26
Rot. Bonds

About 3-chloro-5-methylaniline;ethane

3-chloro-5-methylaniline;ethane (PubChem CID 142083431) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 3-chloro-5-methylaniline;ethane.

Molecular Properties

Compound Name3-chloro-5-methylaniline;ethane
PubChem CID142083431
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name3-chloro-5-methylaniline;ethane
SMILESCC.Cc1cc(N)cc(Cl)c1
InChIInChI=1S/C7H8ClN.C2H6/c1-5-2-6(8)4-7(9)3-5;1-2/h2-4H,9H2,1H3;1-2H3
InChIKeyXXEYQVRTPABLAE-UHFFFAOYSA-N
XLogP3.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-chloro-5-methylaniline;ethane?
The IUPAC name of 3-chloro-5-methylaniline;ethane (CID 142083431) is 3-chloro-5-methylaniline;ethane.
What is the SMILES notation for 3-chloro-5-methylaniline;ethane?
The canonical SMILES for 3-chloro-5-methylaniline;ethane is CC.Cc1cc(N)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-methylaniline;ethane?
The InChIKey is XXEYQVRTPABLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN.C2H6/c1-5-2-6(8)4-7(9)3-5;1-2/h2-4H,9H2,1H3;1-2H3.
What are the key properties of 3-chloro-5-methylaniline;ethane?
3-chloro-5-methylaniline;ethane has a molecular weight of 171.67 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylaniline;ethane is sourced from PubChem (CID 142083431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).