6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine

C21H33NO2 — CID 21485521

IUPAC6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine
SMILESCCCOc1ccc(CCCC#CCN(CC)CC)cc1OCC
InChIInChI=1S/C21H33NO2/c1-5-17-24-20-15-14-19(18-21(20)23-8-4)13-11-9-10-12-16-22(6-2)7-3/h14-15,18H,5-9,11,13,16-17H2,1-4H3
InChIKeySULRUBFLQFXWFG-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.54
Rot. Bonds11

About 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine

6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine (PubChem CID 21485521) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine.

Molecular Properties

Compound Name6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine
PubChem CID21485521
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine
SMILESCCCOc1ccc(CCCC#CCN(CC)CC)cc1OCC
InChIInChI=1S/C21H33NO2/c1-5-17-24-20-15-14-19(18-21(20)23-8-4)13-11-9-10-12-16-22(6-2)7-3/h14-15,18H,5-9,11,13,16-17H2,1-4H3
InChIKeySULRUBFLQFXWFG-UHFFFAOYSA-N
XLogP4.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hex-3-ynyl-1,2-dipropoxybenzene
CID 83932024
N,N-diethyloct-2-yn-1-amine;2-ethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 21485690
1,2-diethoxy-4-propylbenzene
CID 3995471
1,2-diethoxy-4-(3-ethoxypropyl)benzene
CID 142643440
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
2-(3-ethoxy-4-propoxyphenyl)acetaldehyde
CID 82362954
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine?
The IUPAC name of 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine (CID 21485521) is 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine.
What is the SMILES notation for 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine?
The canonical SMILES for 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine is CCCOc1ccc(CCCC#CCN(CC)CC)cc1OCC.
What is the InChIKey of 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine?
The InChIKey is SULRUBFLQFXWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-5-17-24-20-15-14-19(18-21(20)23-8-4)13-11-9-10-12-16-22(6-2)7-3/h14-15,18H,5-9,11,13,16-17H2,1-4H3.
What are the key properties of 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine?
6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine has a molecular weight of 331.50 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-propoxyphenyl)-N,N-diethylhex-2-yn-1-amine is sourced from PubChem (CID 21485521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).