2-[(3-chloro-4-methylanilino)methyl]phenol

C14H14ClNO — CID 5122966

IUPAC2-[(3-chloro-4-methylanilino)methyl]phenol
SMILESCc1ccc(NCc2ccccc2O)cc1Cl
InChIInChI=1S/C14H14ClNO/c1-10-6-7-12(8-13(10)15)16-9-11-4-2-3-5-14(11)17/h2-8,16-17H,9H2,1H3
InChIKeyAREQQHVZFWNKCK-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.97
Rot. Bonds3

About 2-[(3-chloro-4-methylanilino)methyl]phenol

2-[(3-chloro-4-methylanilino)methyl]phenol (PubChem CID 5122966) has the molecular formula C14H14ClNO and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(3-chloro-4-methylanilino)methyl]phenol
PubChem CID5122966
Molecular FormulaC14H14ClNO
Molecular Weight247.73 g/mol
Exact Mass247.08
IUPAC Name2-[(3-chloro-4-methylanilino)methyl]phenol
SMILESCc1ccc(NCc2ccccc2O)cc1Cl
InChIInChI=1S/C14H14ClNO/c1-10-6-7-12(8-13(10)15)16-9-11-4-2-3-5-14(11)17/h2-8,16-17H,9H2,1H3
InChIKeyAREQQHVZFWNKCK-UHFFFAOYSA-N
XLogP3.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylanilino)methyl]phenol?
The IUPAC name of 2-[(3-chloro-4-methylanilino)methyl]phenol (CID 5122966) is 2-[(3-chloro-4-methylanilino)methyl]phenol.
What is the SMILES notation for 2-[(3-chloro-4-methylanilino)methyl]phenol?
The canonical SMILES for 2-[(3-chloro-4-methylanilino)methyl]phenol is Cc1ccc(NCc2ccccc2O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylanilino)methyl]phenol?
The InChIKey is AREQQHVZFWNKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-10-6-7-12(8-13(10)15)16-9-11-4-2-3-5-14(11)17/h2-8,16-17H,9H2,1H3.
What are the key properties of 2-[(3-chloro-4-methylanilino)methyl]phenol?
2-[(3-chloro-4-methylanilino)methyl]phenol has a molecular weight of 247.73 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylanilino)methyl]phenol is sourced from PubChem (CID 5122966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).