4-chloro-2-methylaniline;hydrochloride

C7H9Cl2N — CID 18487

IUPAC4-chloro-2-methylaniline;hydrochloride
SMILESCc1cc(Cl)ccc1N.Cl
InChIInChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H
InChIKeyVKYZDCTWJGBFDW-UHFFFAOYSA-N
MW178.06 g/mol
LogP2.65
Rot. Bonds

About 4-chloro-2-methylaniline;hydrochloride

4-chloro-2-methylaniline;hydrochloride (PubChem CID 18487) has the molecular formula C7H9Cl2N and a molecular weight of 178.06 g/mol. Its IUPAC name is 4-chloro-2-methylaniline;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-methylaniline;hydrochloride
PubChem CID18487
Molecular FormulaC7H9Cl2N
Molecular Weight178.06 g/mol
Exact Mass177.01
IUPAC Name4-chloro-2-methylaniline;hydrochloride
SMILESCc1cc(Cl)ccc1N.Cl
InChIInChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H
InChIKeyVKYZDCTWJGBFDW-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 52.65
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 4-chloro-2-methylaniline;hydrochloride?
The IUPAC name of 4-chloro-2-methylaniline;hydrochloride (CID 18487) is 4-chloro-2-methylaniline;hydrochloride.
What is the SMILES notation for 4-chloro-2-methylaniline;hydrochloride?
The canonical SMILES for 4-chloro-2-methylaniline;hydrochloride is Cc1cc(Cl)ccc1N.Cl.
What is the InChIKey of 4-chloro-2-methylaniline;hydrochloride?
The InChIKey is VKYZDCTWJGBFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H.
What are the key properties of 4-chloro-2-methylaniline;hydrochloride?
4-chloro-2-methylaniline;hydrochloride has a molecular weight of 178.06 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylaniline;hydrochloride is sourced from PubChem (CID 18487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).