3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine

C19H31NO2 — CID 10780929

IUPAC3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESC=CCc1cc(OCCCC)ccc1OCCCNC(C)C
InChIInChI=1S/C19H31NO2/c1-5-7-13-21-18-10-11-19(17(15-18)9-6-2)22-14-8-12-20-16(3)4/h6,10-11,15-16,20H,2,5,7-9,12-14H2,1,3-4H3
InChIKeyBLGFFZRIKMFSOM-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.36
Rot. Bonds12

About 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine

3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 10780929) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID10780929
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESC=CCc1cc(OCCCC)ccc1OCCCNC(C)C
InChIInChI=1S/C19H31NO2/c1-5-7-13-21-18-10-11-19(17(15-18)9-6-2)22-14-8-12-20-16(3)4/h6,10-11,15-16,20H,2,5,7-9,12-14H2,1,3-4H3
InChIKeyBLGFFZRIKMFSOM-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine (CID 10780929) is 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine is C=CCc1cc(OCCCC)ccc1OCCCNC(C)C.
What is the InChIKey of 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is BLGFFZRIKMFSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-7-13-21-18-10-11-19(17(15-18)9-6-2)22-14-8-12-20-16(3)4/h6,10-11,15-16,20H,2,5,7-9,12-14H2,1,3-4H3.
What are the key properties of 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine?
3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 305.46 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 10780929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).