4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol

C16H19ClN2O — CID 43688843

IUPAC4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol
SMILESCN(C)Cc1cccc(NCc2cc(Cl)ccc2O)c1
InChIInChI=1S/C16H19ClN2O/c1-19(2)11-12-4-3-5-15(8-12)18-10-13-9-14(17)6-7-16(13)20/h3-9,18,20H,10-11H2,1-2H3
InChIKeyXLNYMWQUTZPURF-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.72
Rot. Bonds5

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

4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol (PubChem CID 43688843) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol
PubChem CID43688843
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol
SMILESCN(C)Cc1cccc(NCc2cc(Cl)ccc2O)c1
InChIInChI=1S/C16H19ClN2O/c1-19(2)11-12-4-3-5-15(8-12)18-10-13-9-14(17)6-7-16(13)20/h3-9,18,20H,10-11H2,1-2H3
InChIKeyXLNYMWQUTZPURF-UHFFFAOYSA-N
XLogP3.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-hydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 43725482
2-[[3-[(dimethylamino)methyl]anilino]methyl]-5-methoxyphenol
CID 61261950
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865
N-[(3-chloro-4-methylphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 106816343
3-[(dimethylamino)methyl]-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 43435749
N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 83962509
4-chloro-2-[(thiophen-3-ylamino)methyl]phenol
CID 66351861
3-(chloromethyl)-N-[(2,5-dichlorophenyl)methyl]aniline
CID 65318262
N-(1-benzofuran-3-ylmethyl)-3-[(dimethylamino)methyl]aniline
CID 80700341
2-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]-N-methylacetamide
CID 43714112
2-[(3-methylanilino)methyl]benzene-1,4-diol
CID 82681028
N-[(4-chlorophenyl)methyl]-3-(diethylaminomethyl)aniline
CID 43435845

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol (CID 43688843) is 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol is CN(C)Cc1cccc(NCc2cc(Cl)ccc2O)c1.
What is the InChIKey of 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol?
The InChIKey is XLNYMWQUTZPURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-19(2)11-12-4-3-5-15(8-12)18-10-13-9-14(17)6-7-16(13)20/h3-9,18,20H,10-11H2,1-2H3.
What are the key properties of 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol?
4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol has a molecular weight of 290.79 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol is sourced from PubChem (CID 43688843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).