1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol

C12H17FN2O — CID 112513182

IUPAC1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol
SMILESC=CCNCCC(O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O/c1-2-6-15-7-5-12(16)9-3-4-10(13)11(14)8-9/h2-4,8,12,15-16H,1,5-7,14H2
InChIKeyVSFIDVCORIPZOO-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.61
Rot. Bonds6

About 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol

1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol (PubChem CID 112513182) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol.

Molecular Properties

Compound Name1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol
PubChem CID112513182
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol
SMILESC=CCNCCC(O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O/c1-2-6-15-7-5-12(16)9-3-4-10(13)11(14)8-9/h2-4,8,12,15-16H,1,5-7,14H2
InChIKeyVSFIDVCORIPZOO-UHFFFAOYSA-N
XLogP1.61
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?
The IUPAC name of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol (CID 112513182) is 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol.
What is the SMILES notation for 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?
The canonical SMILES for 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol is C=CCNCCC(O)c1ccc(F)c(N)c1.
What is the InChIKey of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?
The InChIKey is VSFIDVCORIPZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-2-6-15-7-5-12(16)9-3-4-10(13)11(14)8-9/h2-4,8,12,15-16H,1,5-7,14H2.
What are the key properties of 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol?
1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol has a molecular weight of 224.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-fluorophenyl)-3-(prop-2-enylamino)propan-1-ol is sourced from PubChem (CID 112513182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).