4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol

C16H18ClNO — CID 82978606

IUPAC4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol
SMILESCc1cc(C)cc(N(C)Cc2cc(Cl)ccc2O)c1
InChIInChI=1S/C16H18ClNO/c1-11-6-12(2)8-15(7-11)18(3)10-13-9-14(17)4-5-16(13)19/h4-9,19H,10H2,1-3H3
InChIKeyTUDFERWLNZRMDN-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.30
Rot. Bonds3

About 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol

4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol (PubChem CID 82978606) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol
PubChem CID82978606
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol
SMILESCc1cc(C)cc(N(C)Cc2cc(Cl)ccc2O)c1
InChIInChI=1S/C16H18ClNO/c1-11-6-12(2)8-15(7-11)18(3)10-13-9-14(17)4-5-16(13)19/h4-9,19H,10H2,1-3H3
InChIKeyTUDFERWLNZRMDN-UHFFFAOYSA-N
XLogP4.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol (CID 82978606) is 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol is Cc1cc(C)cc(N(C)Cc2cc(Cl)ccc2O)c1.
What is the InChIKey of 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol?
The InChIKey is TUDFERWLNZRMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-6-12(2)8-15(7-11)18(3)10-13-9-14(17)4-5-16(13)19/h4-9,19H,10H2,1-3H3.
What are the key properties of 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol?
4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol has a molecular weight of 275.78 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol is sourced from PubChem (CID 82978606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).