3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol

C16H18ClNO — CID 78959248

IUPAC3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
SMILESCc1ccccc1C(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C16H18ClNO/c1-11-6-3-4-7-13(11)12(2)18-10-14-15(17)8-5-9-16(14)19/h3-9,12,18-19H,10H2,1-2H3
InChIKeyVPCLMUAJDLNFDQ-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.20
Rot. Bonds4

About 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol

3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol (PubChem CID 78959248) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
PubChem CID78959248
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
SMILESCc1ccccc1C(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C16H18ClNO/c1-11-6-3-4-7-13(11)12(2)18-10-14-15(17)8-5-9-16(14)19/h3-9,12,18-19H,10H2,1-2H3
InChIKeyVPCLMUAJDLNFDQ-UHFFFAOYSA-N
XLogP4.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.20
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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Related Compounds

3-chloro-2-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol
CID 78960006
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
4-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43203245
3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 78959997
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532
(1R)-1-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 29053404
4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953068
1-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 22483271
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol (CID 78959248) is 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol is Cc1ccccc1C(C)NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol?
The InChIKey is VPCLMUAJDLNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-6-3-4-7-13(11)12(2)18-10-14-15(17)8-5-9-16(14)19/h3-9,12,18-19H,10H2,1-2H3.
What are the key properties of 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol?
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol has a molecular weight of 275.78 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 78959248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).