4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol

C17H21N3O3 — CID 11483880

IUPAC4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESCN(C)c1ccc(O)c(CNCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H21N3O3/c1-19(2)16-7-8-17(21)14(11-16)12-18-10-9-13-3-5-15(6-4-13)20(22)23/h3-8,11,18,21H,9-10,12H2,1-2H3
InChIKeyQYLJAQYCWCNDAI-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.70
Rot. Bonds7

About 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol

4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol (PubChem CID 11483880) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
PubChem CID11483880
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol
SMILESCN(C)c1ccc(O)c(CNCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H21N3O3/c1-19(2)16-7-8-17(21)14(11-16)12-18-10-9-13-3-5-15(6-4-13)20(22)23/h3-8,11,18,21H,9-10,12H2,1-2H3
InChIKeyQYLJAQYCWCNDAI-UHFFFAOYSA-N
XLogP2.70
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Alpha-(meta-toluidino)-ortho-cresol
CID 3236648
Alpha-(para-toluidino)-ortho-cresol
CID 4114014
4-Amino-2-((Diethylamino)Methyl)Phenol
CID 408991
4-Acetamido-2-diethylaminomethylphenol
CID 224175
2-((Ethylamino)methyl)-4-nitrophenol
CID 94665
Hydroxyethylaminomethyl-p-aminophenol
CID 21932464
2-(1-Azepanylmethyl)-4-nitrophenol
CID 782877
m-Acetotoluidide, alpha-(dimethylamino)-4'-hydroxy-
CID 26321
2-{[(3,4-Dimethylphenyl)amino]methyl}phenol
CID 3640285
2-[[4-hydroxy-3-[(Z)-4-phenylbut-1-enyl]anilino]methyl]benzene-1,4-diol
CID 11057529
2-Methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
CID 44534641
2-Methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
CID 44534644

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The IUPAC name of 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol (CID 11483880) is 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol is CN(C)c1ccc(O)c(CNCCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
The InChIKey is QYLJAQYCWCNDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(2)16-7-8-17(21)14(11-16)12-18-10-9-13-3-5-15(6-4-13)20(22)23/h3-8,11,18,21H,9-10,12H2,1-2H3.
What are the key properties of 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol?
4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol has a molecular weight of 315.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-[[2-(4-nitrophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 11483880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).