N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine

C16H26N2O2 — CID 79678785

IUPACN-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1N1CC(OC)(OC)C1
InChIInChI=1S/C16H26N2O2/c1-5-10-17-13(2)14-8-6-7-9-15(14)18-11-16(12-18,19-3)20-4/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyPHWAPUSZTFPEMQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.56
Rot. Bonds7

About N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 79678785) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID79678785
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1N1CC(OC)(OC)C1
InChIInChI=1S/C16H26N2O2/c1-5-10-17-13(2)14-8-6-7-9-15(14)18-11-16(12-18,19-3)20-4/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyPHWAPUSZTFPEMQ-UHFFFAOYSA-N
XLogP2.56
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(azepan-1-yl)phenyl]ethyl]propan-1-amine
CID 43284031
N-[1-(2-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 43284321
N-[1-[2-(4-ethoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 61219586
1-[2-(2-azaspiro[3.6]decan-2-yl)phenyl]-N-ethylethanamine
CID 79677107
N-[1-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethyl]propan-1-amine
CID 106314747
N-[1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]propan-1-amine
CID 63409223
[1-[2-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626005
N-[1-[2-(2-ethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 43562783
3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60792685
1-[2-(3,3-diethylazetidin-1-yl)phenyl]-N-methylethanamine
CID 79678198
N-[1-(2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43284758
4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one
CID 79875083

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine (CID 79678785) is N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccccc1N1CC(OC)(OC)C1.
What is the InChIKey of N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is PHWAPUSZTFPEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-10-17-13(2)14-8-6-7-9-15(14)18-11-16(12-18,19-3)20-4/h6-9,13,17H,5,10-12H2,1-4H3.
What are the key properties of N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 278.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 79678785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).