N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine

C21H28N2O — CID 23727308

IUPACN,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine
SMILESCCN(CC)c1cccc2c1CN(CCCOc1ccccc1)C2
InChIInChI=1S/C21H28N2O/c1-3-23(4-2)21-13-8-10-18-16-22(17-20(18)21)14-9-15-24-19-11-6-5-7-12-19/h5-8,10-13H,3-4,9,14-17H2,1-2H3
InChIKeyWVCQOYSVVLRBOG-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.32
Rot. Bonds8

About N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine

N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine (PubChem CID 23727308) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound NameN,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine
PubChem CID23727308
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC NameN,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine
SMILESCCN(CC)c1cccc2c1CN(CCCOc1ccccc1)C2
InChIInChI=1S/C21H28N2O/c1-3-23(4-2)21-13-8-10-18-16-22(17-20(18)21)14-9-15-24-19-11-6-5-7-12-19/h5-8,10-13H,3-4,9,14-17H2,1-2H3
InChIKeyWVCQOYSVVLRBOG-UHFFFAOYSA-N
XLogP4.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7-tetrachloro-2-(3-phenoxypropyl)-1,3-dihydroisoindole
CID 23727804
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
CID 91429210
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
2-N-ethyl-2-N-(3-phenoxypropyl)benzene-1,2-diamine
CID 62936282
(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
1-(3-phenoxypropyl)piperazine
CID 2760351
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
N,N-dimethyl-2-[1-(3-phenoxypropyl)piperidin-4-yl]ethanamine
CID 19085410
2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581674
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine?
The IUPAC name of N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine (CID 23727308) is N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine?
The canonical SMILES for N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine is CCN(CC)c1cccc2c1CN(CCCOc1ccccc1)C2.
What is the InChIKey of N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine?
The InChIKey is WVCQOYSVVLRBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-23(4-2)21-13-8-10-18-16-22(17-20(18)21)14-9-15-24-19-11-6-5-7-12-19/h5-8,10-13H,3-4,9,14-17H2,1-2H3.
What are the key properties of N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine?
N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine has a molecular weight of 324.47 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-phenoxypropyl)-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 23727308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).