2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid

C20H26N2O5 — CID 126468036

IUPAC2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
SMILESCN(C)CCN(Cc1ccccc1)Cc1ccccc1O.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O.C2H2O4/c1-19(2)12-13-20(14-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)21;3-1(4)2(5)6/h3-11,21H,12-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNRNBJHNDTUYZKB-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.11
Rot. Bonds7

About 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid

2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid (PubChem CID 126468036) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
PubChem CID126468036
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
SMILESCN(C)CCN(Cc1ccccc1)Cc1ccccc1O.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O.C2H2O4/c1-19(2)12-13-20(14-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)21;3-1(4)2(5)6/h3-11,21H,12-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNRNBJHNDTUYZKB-UHFFFAOYSA-N
XLogP2.11
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N,N-dimethyl-N'-[(4-phenylphenyl)methyl]ethane-1,2-diamine;oxalic acid
CID 6456297
N'-benzyl-N'-[(2,3-dichlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 20628585
2-[2-[benzyl(methyl)amino]ethyl]phenol
CID 70480829
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135
2-[[bis(prop-2-enyl)amino]methyl]phenol;oxalic acid
CID 163328185
N'-[(2-ethylphenyl)methyl]-N,N-dimethyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 70827104
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 115349430
2-[benzyl(methyl)amino]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 86861731
N'-benzyl-N'-[[2-methoxy-3-(2-methylpropyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine
CID 70821309
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid?
The IUPAC name of 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid (CID 126468036) is 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid.
What is the SMILES notation for 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid?
The canonical SMILES for 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid is CN(C)CCN(Cc1ccccc1)Cc1ccccc1O.O=C(O)C(=O)O.
What is the InChIKey of 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid?
The InChIKey is NRNBJHNDTUYZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.C2H2O4/c1-19(2)12-13-20(14-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)21;3-1(4)2(5)6/h3-11,21H,12-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid?
2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid has a molecular weight of 374.44 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid is sourced from PubChem (CID 126468036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).