3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine

C21H29NO2 — CID 83974462

IUPAC3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
SMILESCCCCOc1cccc(CC(CN)c2ccccc2OCC)c1
InChIInChI=1S/C21H29NO2/c1-3-5-13-24-19-10-8-9-17(15-19)14-18(16-22)20-11-6-7-12-21(20)23-4-2/h6-12,15,18H,3-5,13-14,16,22H2,1-2H3
InChIKeyRVQYKFANKZHLCY-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.55
Rot. Bonds10

About 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine

3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine (PubChem CID 83974462) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
PubChem CID83974462
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
SMILESCCCCOc1cccc(CC(CN)c2ccccc2OCC)c1
InChIInChI=1S/C21H29NO2/c1-3-5-13-24-19-10-8-9-17(15-19)14-18(16-22)20-11-6-7-12-21(20)23-4-2/h6-12,15,18H,3-5,13-14,16,22H2,1-2H3
InChIKeyRVQYKFANKZHLCY-UHFFFAOYSA-N
XLogP4.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-butoxyphenyl)-2-(2,5-difluorophenyl)propan-1-amine
CID 83975609
2-(2-bromophenyl)-3-(3-propoxyphenyl)propan-1-amine
CID 112539075
3-(3-butoxyphenyl)-2-thiophen-2-ylpropan-1-amine
CID 83975965
3-(3-butoxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propan-1-amine
CID 83974356
3-(2,4-diethoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
CID 83974449
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
2-(3-ethoxyphenyl)-3-(4-pentoxyphenyl)propan-1-amine
CID 83973282
2-(2-ethoxy-5-fluorophenyl)-3-(3-propan-2-yloxyphenyl)propan-1-amine
CID 83974775
3-(2,4-diethoxyphenyl)-2-(2-methoxyphenyl)propan-1-amine
CID 83974368
2-(3-methoxyphenyl)-3-(3-propoxyphenyl)propan-1-amine
CID 83972606
3-(3-ethoxyphenyl)-2-(3-phenoxyphenyl)propan-1-amine
CID 112538857
3-(2,4-dimethoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
CID 83974436

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine?
The IUPAC name of 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine (CID 83974462) is 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine is CCCCOc1cccc(CC(CN)c2ccccc2OCC)c1.
What is the InChIKey of 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine?
The InChIKey is RVQYKFANKZHLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-5-13-24-19-10-8-9-17(15-19)14-18(16-22)20-11-6-7-12-21(20)23-4-2/h6-12,15,18H,3-5,13-14,16,22H2,1-2H3.
What are the key properties of 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine?
3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine is sourced from PubChem (CID 83974462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).