4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol

C18H29NO — CID 66743795

IUPAC4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol
SMILESCCCC(O)(C=Cc1cccc(CCCN)c1)CCC
InChIInChI=1S/C18H29NO/c1-3-11-18(20,12-4-2)13-10-17-8-5-7-16(15-17)9-6-14-19/h5,7-8,10,13,15,20H,3-4,6,9,11-12,14,19H2,1-2H3
InChIKeyYKDDVFPUWDDOOM-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.92
Rot. Bonds9

About 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol

4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol (PubChem CID 66743795) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol.

Molecular Properties

Compound Name4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol
PubChem CID66743795
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol
SMILESCCCC(O)(C=Cc1cccc(CCCN)c1)CCC
InChIInChI=1S/C18H29NO/c1-3-11-18(20,12-4-2)13-10-17-8-5-7-16(15-17)9-6-14-19/h5,7-8,10,13,15,20H,3-4,6,9,11-12,14,19H2,1-2H3
InChIKeyYKDDVFPUWDDOOM-UHFFFAOYSA-N
XLogP3.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol?
The IUPAC name of 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol (CID 66743795) is 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol.
What is the SMILES notation for 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol?
The canonical SMILES for 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol is CCCC(O)(C=Cc1cccc(CCCN)c1)CCC.
What is the InChIKey of 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol?
The InChIKey is YKDDVFPUWDDOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-3-11-18(20,12-4-2)13-10-17-8-5-7-16(15-17)9-6-14-19/h5,7-8,10,13,15,20H,3-4,6,9,11-12,14,19H2,1-2H3.
What are the key properties of 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol?
4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol has a molecular weight of 275.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol is sourced from PubChem (CID 66743795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).