1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine

C17H29NO3 — CID 104648823

IUPAC1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine
SMILESCCOc1cccc(CC(N)CC)c1OCCCCOC
InChIInChI=1S/C17H29NO3/c1-4-15(18)13-14-9-8-10-16(20-5-2)17(14)21-12-7-6-11-19-3/h8-10,15H,4-7,11-13,18H2,1-3H3
InChIKeyJWAOXGGDJJBFSN-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.17
Rot. Bonds11

About 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine

1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine (PubChem CID 104648823) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine
PubChem CID104648823
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine
SMILESCCOc1cccc(CC(N)CC)c1OCCCCOC
InChIInChI=1S/C17H29NO3/c1-4-15(18)13-14-9-8-10-16(20-5-2)17(14)21-12-7-6-11-19-3/h8-10,15H,4-7,11-13,18H2,1-3H3
InChIKeyJWAOXGGDJJBFSN-UHFFFAOYSA-N
XLogP3.17
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethoxy-2-(2-methoxyethoxy)phenyl]butan-2-amine
CID 60907393
1-[3-ethoxy-2-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114476278
2-[3-ethoxy-2-(3-methoxypropoxy)phenyl]ethanamine
CID 54935377
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]butan-2-amine
CID 61483305
1-[3-ethoxy-2-(oxolan-2-ylmethoxy)phenyl]butan-2-amine
CID 60907517
1-[3-methoxy-2-(2-phenylmethoxyethoxy)phenyl]butan-2-amine
CID 112752251
2-amino-3-(2-ethoxy-3-methoxyphenyl)propan-1-ol
CID 170893212
1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine
CID 114526345
1-[2-(4-methoxybutoxy)-5-methylphenyl]butan-2-amine
CID 104648841
1-(3-bromo-2-propoxyphenyl)butan-2-amine
CID 61392389
2-(3-ethoxy-2-pentoxyphenyl)ethanamine
CID 54930821
1-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine (CID 104648823) is 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine is CCOc1cccc(CC(N)CC)c1OCCCCOC.
What is the InChIKey of 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine?
The InChIKey is JWAOXGGDJJBFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-15(18)13-14-9-8-10-16(20-5-2)17(14)21-12-7-6-11-19-3/h8-10,15H,4-7,11-13,18H2,1-3H3.
What are the key properties of 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine?
1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine has a molecular weight of 295.42 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine is sourced from PubChem (CID 104648823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).