N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine

C18H28N2O — CID 79481759

IUPACN-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine
SMILESCCC(C)CN(CC)CCOc1cccc(C#CCN)c1
InChIInChI=1S/C18H28N2O/c1-4-16(3)15-20(5-2)12-13-21-18-10-6-8-17(14-18)9-7-11-19/h6,8,10,14,16H,4-5,11-13,15,19H2,1-3H3
InChIKeyXBVBWEIZANXUOQ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.74
Rot. Bonds8

About N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine

N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine (PubChem CID 79481759) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine
PubChem CID79481759
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine
SMILESCCC(C)CN(CC)CCOc1cccc(C#CCN)c1
InChIInChI=1S/C18H28N2O/c1-4-16(3)15-20(5-2)12-13-21-18-10-6-8-17(14-18)9-7-11-19/h6,8,10,14,16H,4-5,11-13,15,19H2,1-3H3
InChIKeyXBVBWEIZANXUOQ-UHFFFAOYSA-N
XLogP2.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[2-ethoxyethyl(ethyl)amino]ethoxy]phenyl]prop-2-yn-1-amine
CID 63690863
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]aniline
CID 79477986
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]benzonitrile
CID 79477641
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-(3-butan-2-yloxyphenyl)prop-2-yn-1-amine
CID 60801175
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
CID 79482407
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine?
The IUPAC name of N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine (CID 79481759) is N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine.
What is the SMILES notation for N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine?
The canonical SMILES for N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine is CCC(C)CN(CC)CCOc1cccc(C#CCN)c1.
What is the InChIKey of N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine?
The InChIKey is XBVBWEIZANXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-4-16(3)15-20(5-2)12-13-21-18-10-6-8-17(14-18)9-7-11-19/h6,8,10,14,16H,4-5,11-13,15,19H2,1-3H3.
What are the key properties of N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine?
N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine has a molecular weight of 288.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine is sourced from PubChem (CID 79481759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).