1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine

C17H25NO2 — CID 104807754

IUPAC1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine
SMILESCC#CCCOc1ccc(CC(N)CC)cc1OCC
InChIInChI=1S/C17H25NO2/c1-4-7-8-11-20-16-10-9-14(12-15(18)5-2)13-17(16)19-6-3/h9-10,13,15H,5-6,8,11-12,18H2,1-3H3
InChIKeyVWNQTRZLBKICKZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.16
Rot. Bonds8

About 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine

1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine (PubChem CID 104807754) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine
PubChem CID104807754
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine
SMILESCC#CCCOc1ccc(CC(N)CC)cc1OCC
InChIInChI=1S/C17H25NO2/c1-4-7-8-11-20-16-10-9-14(12-15(18)5-2)13-17(16)19-6-3/h9-10,13,15H,5-6,8,11-12,18H2,1-3H3
InChIKeyVWNQTRZLBKICKZ-UHFFFAOYSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104804987
1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine
CID 104807733
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 61483230
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[4-(3-fluoropropoxy)-3-methoxyphenyl]butan-2-amine
CID 81114497
1-[3-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 60906666
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069
1-(4-ethoxy-3-propylphenyl)butan-2-amine;hydrochloride
CID 170890481

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine?
The IUPAC name of 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine (CID 104807754) is 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine is CC#CCCOc1ccc(CC(N)CC)cc1OCC.
What is the InChIKey of 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine?
The InChIKey is VWNQTRZLBKICKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-7-8-11-20-16-10-9-14(12-15(18)5-2)13-17(16)19-6-3/h9-10,13,15H,5-6,8,11-12,18H2,1-3H3.
What are the key properties of 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine?
1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine has a molecular weight of 275.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine is sourced from PubChem (CID 104807754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).