N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine

C21H30N2O2 — CID 54803492

IUPACN',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H30N2O2/c1-3-23(4-2)14-13-22-18-19-9-8-12-21(17-19)25-16-15-24-20-10-6-5-7-11-20/h5-12,17,22H,3-4,13-16,18H2,1-2H3
InChIKeyGRWNGAQMSXHUSN-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.58
Rot. Bonds12

About N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine (PubChem CID 54803492) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine
PubChem CID54803492
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H30N2O2/c1-3-23(4-2)14-13-22-18-19-9-8-12-21(17-19)25-16-15-24-20-10-6-5-7-11-20/h5-12,17,22H,3-4,13-16,18H2,1-2H3
InChIKeyGRWNGAQMSXHUSN-UHFFFAOYSA-N
XLogP3.58
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4720658
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 54849186
N-[[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62419119
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
N',N'-diethyl-N-[[3-(methoxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 54896843
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
2-ethoxy-N-ethyl-N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]ethanamine
CID 63692328
N-[[3-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]methyl]propan-1-amine
CID 62458587
N-[[3-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 55074388
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17216139

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine (CID 54803492) is N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine is CCN(CC)CCNCc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is GRWNGAQMSXHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-23(4-2)14-13-22-18-19-9-8-12-21(17-19)25-16-15-24-20-10-6-5-7-11-20/h5-12,17,22H,3-4,13-16,18H2,1-2H3.
What are the key properties of N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 342.48 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 54803492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).