4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol

C16H20N2O3 — CID 103953108

IUPAC4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol
SMILESCN(C)c1ccc(CNCc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C16H20N2O3/c1-18(2)13-6-3-11(4-7-13)9-17-10-12-5-8-14(19)16(21)15(12)20/h3-8,17,19-21H,9-10H2,1-2H3
InChIKeyNJPXTVGUPSRUBK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.16
Rot. Bonds5

About 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol

4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953108) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol
PubChem CID103953108
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol
SMILESCN(C)c1ccc(CNCc2ccc(O)c(O)c2O)cc1
InChIInChI=1S/C16H20N2O3/c1-18(2)13-6-3-11(4-7-13)9-17-10-12-5-8-14(19)16(21)15(12)20/h3-8,17,19-21H,9-10H2,1-2H3
InChIKeyNJPXTVGUPSRUBK-UHFFFAOYSA-N
XLogP2.16
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenol
CID 61390527
4-[[(2-bromophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28679649
4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 62123655
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115595283
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
2-[[[4-(diethylamino)phenyl]methylamino]methyl]phenol
CID 115603020
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
4-[[(2,6-dichlorophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28538578
4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline
CID 115574896
3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 61318048
4-[(1-benzothiophen-3-ylmethylamino)methyl]-N,N-dimethylaniline
CID 60704952

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol (CID 103953108) is 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol is CN(C)c1ccc(CNCc2ccc(O)c(O)c2O)cc1.
What is the InChIKey of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol?
The InChIKey is NJPXTVGUPSRUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18(2)13-6-3-11(4-7-13)9-17-10-12-5-8-14(19)16(21)15(12)20/h3-8,17,19-21H,9-10H2,1-2H3.
What are the key properties of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol?
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol has a molecular weight of 288.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).