1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine

C14H22FNO2 — CID 105180608

IUPAC1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine
SMILESCCCOCCC(N)Cc1cccc(OC)c1F
InChIInChI=1S/C14H22FNO2/c1-3-8-18-9-7-12(16)10-11-5-4-6-13(17-2)14(11)15/h4-6,12H,3,7-10,16H2,1-2H3
InChIKeySHQQFMDSEBZBKE-UHFFFAOYSA-N
MW255.33 g/mol
LogP2.52
Rot. Bonds8

About 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine

1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine (PubChem CID 105180608) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine.

Molecular Properties

Compound Name1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine
PubChem CID105180608
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine
SMILESCCCOCCC(N)Cc1cccc(OC)c1F
InChIInChI=1S/C14H22FNO2/c1-3-8-18-9-7-12(16)10-11-5-4-6-13(17-2)14(11)15/h4-6,12H,3,7-10,16H2,1-2H3
InChIKeySHQQFMDSEBZBKE-UHFFFAOYSA-N
XLogP2.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-4-propoxy-N-propylbutan-2-amine
CID 105180625
1-(2,3-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-amine
CID 105035587
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
4-ethoxy-1-(2-fluoro-3-methoxyphenyl)-N-methylbutan-2-amine
CID 105180616
1-(2-fluoro-3-methoxyphenyl)-4-pyridin-3-ylbutan-2-amine
CID 105180686
1-(2-ethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035625
1-(2,3-difluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 62602325
1-(3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine
CID 102857532
1-(2-fluoro-3-methoxyphenyl)-4-(oxan-2-yl)butan-2-amine
CID 105035512
1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148107
1-(2,3-difluorophenyl)pentan-2-amine
CID 62601447
2-(2-fluoro-3-methoxyphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105035477

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine?
The IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine (CID 105180608) is 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine.
What is the SMILES notation for 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine?
The canonical SMILES for 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine is CCCOCCC(N)Cc1cccc(OC)c1F.
What is the InChIKey of 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine?
The InChIKey is SHQQFMDSEBZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-3-8-18-9-7-12(16)10-11-5-4-6-13(17-2)14(11)15/h4-6,12H,3,7-10,16H2,1-2H3.
What are the key properties of 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine?
1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine has a molecular weight of 255.33 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine is sourced from PubChem (CID 105180608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).