1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol

C14H22FNO3 — CID 107694736

IUPAC1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1ccc(F)cc1CN
InChIInChI=1S/C14H22FNO3/c1-2-3-6-18-9-13(17)10-19-14-5-4-12(15)7-11(14)8-16/h4-5,7,13,17H,2-3,6,8-10,16H2,1H3
InChIKeyUUYDTOINTLMUPH-UHFFFAOYSA-N
MW271.33 g/mol
LogP1.84
Rot. Bonds9

About 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol

1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol (PubChem CID 107694736) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol
PubChem CID107694736
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Name1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1ccc(F)cc1CN
InChIInChI=1S/C14H22FNO3/c1-2-3-6-18-9-13(17)10-19-14-5-4-12(15)7-11(14)8-16/h4-5,7,13,17H,2-3,6,8-10,16H2,1H3
InChIKeyUUYDTOINTLMUPH-UHFFFAOYSA-N
XLogP1.84
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol 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

1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
CID 107262319
1-[2-(aminomethyl)-4-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988442
1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
CID 107263386
1-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698659
1-[2-(aminomethyl)-4-methylphenoxy]butan-2-ol
CID 63322818
1-(2-aminophenoxy)-3-pentoxypropan-2-ol
CID 62268656
1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol
CID 107263397
1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
CID 107262316
1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol
CID 107741471
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol?
The IUPAC name of 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol (CID 107694736) is 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol is CCCCOCC(O)COc1ccc(F)cc1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol?
The InChIKey is UUYDTOINTLMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-2-3-6-18-9-13(17)10-19-14-5-4-12(15)7-11(14)8-16/h4-5,7,13,17H,2-3,6,8-10,16H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol?
1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol has a molecular weight of 271.33 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol is sourced from PubChem (CID 107694736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).