4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol

C15H16ClNO — CID 45029994

IUPAC4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol
SMILESCc1ccccc1CNCc1cc(Cl)ccc1O
InChIInChI=1S/C15H16ClNO/c1-11-4-2-3-5-12(11)9-17-10-13-8-14(16)6-7-15(13)18/h2-8,17-18H,9-10H2,1H3
InChIKeyONFSYVZQZVSKEY-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.64
Rot. Bonds4

About 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol

4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol (PubChem CID 45029994) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol
PubChem CID45029994
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol
SMILESCc1ccccc1CNCc1cc(Cl)ccc1O
InChIInChI=1S/C15H16ClNO/c1-11-4-2-3-5-12(11)9-17-10-13-8-14(16)6-7-15(13)18/h2-8,17-18H,9-10H2,1H3
InChIKeyONFSYVZQZVSKEY-UHFFFAOYSA-N
XLogP3.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.64
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 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol (CID 45029994) is 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol is Cc1ccccc1CNCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol?
The InChIKey is ONFSYVZQZVSKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-11-4-2-3-5-12(11)9-17-10-13-8-14(16)6-7-15(13)18/h2-8,17-18H,9-10H2,1H3.
What are the key properties of 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol?
4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol has a molecular weight of 261.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2-methylphenyl)methylamino]methyl]phenol is sourced from PubChem (CID 45029994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).