4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol

C25H30N2O2 — CID 91260282

IUPAC4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol
SMILESCOCC#Cc1cccc(CCC(N)C(O)C#Cc2cccc(CCCN)c2)c1
InChIInChI=1S/C25H30N2O2/c1-29-17-5-11-21-7-3-8-22(19-21)12-14-24(27)25(28)15-13-23-9-2-6-20(18-23)10-4-16-26/h2-3,6-9,18-19,24-25,28H,4,10,12,14,16-17,26-27H2,1H3
InChIKeyWDDIGUXOYKKPHD-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.25
Rot. Bonds8

About 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol

4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol (PubChem CID 91260282) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol.

Molecular Properties

Compound Name4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol
PubChem CID91260282
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol
SMILESCOCC#Cc1cccc(CCC(N)C(O)C#Cc2cccc(CCCN)c2)c1
InChIInChI=1S/C25H30N2O2/c1-29-17-5-11-21-7-3-8-22(19-21)12-14-24(27)25(28)15-13-23-9-2-6-20(18-23)10-4-16-26/h2-3,6-9,18-19,24-25,28H,4,10,12,14,16-17,26-27H2,1H3
InChIKeyWDDIGUXOYKKPHD-UHFFFAOYSA-N
XLogP2.25
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol?
The IUPAC name of 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol (CID 91260282) is 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol.
What is the SMILES notation for 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol?
The canonical SMILES for 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol is COCC#Cc1cccc(CCC(N)C(O)C#Cc2cccc(CCCN)c2)c1.
What is the InChIKey of 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol?
The InChIKey is WDDIGUXOYKKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-29-17-5-11-21-7-3-8-22(19-21)12-14-24(27)25(28)15-13-23-9-2-6-20(18-23)10-4-16-26/h2-3,6-9,18-19,24-25,28H,4,10,12,14,16-17,26-27H2,1H3.
What are the key properties of 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol?
4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol has a molecular weight of 390.53 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol is sourced from PubChem (CID 91260282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).