N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline

C20H28N2O — CID 4719727

IUPACN,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline
SMILESCCN(CC)c1ccc(CNCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H28N2O/c1-4-22(5-2)19-10-6-18(7-11-19)16-21-15-14-17-8-12-20(23-3)13-9-17/h6-13,21H,4-5,14-16H2,1-3H3
InChIKeyBXOACTDVTFBLNS-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.87
Rot. Bonds9

About N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline

N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline (PubChem CID 4719727) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline
PubChem CID4719727
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC NameN,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline
SMILESCCN(CC)c1ccc(CNCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H28N2O/c1-4-22(5-2)19-10-6-18(7-11-19)16-21-15-14-17-8-12-20(23-3)13-9-17/h6-13,21H,4-5,14-16H2,1-3H3
InChIKeyBXOACTDVTFBLNS-UHFFFAOYSA-N
XLogP3.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[[2-(4-fluorophenyl)ethylamino]methyl]aniline chloride
CID 53351243
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 16753278
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid
CID 163327241
N'-[4-(diethylamino)phenyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 108507482
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
2-(4-methoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758750
N-[4-(diethylamino)-2-methylphenyl]-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001260
2-[N-acetyl-4-(diethylamino)anilino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113176865
4-[(3-ethoxypropylamino)methyl]-N,N-diethylaniline
CID 4719418
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline (CID 4719727) is N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline is CCN(CC)c1ccc(CNCCc2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline?
The InChIKey is BXOACTDVTFBLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-4-22(5-2)19-10-6-18(7-11-19)16-21-15-14-17-8-12-20(23-3)13-9-17/h6-13,21H,4-5,14-16H2,1-3H3.
What are the key properties of N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline?
N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline has a molecular weight of 312.46 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline is sourced from PubChem (CID 4719727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).