4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol

C27H40N2O3 — CID 23211625

IUPAC4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol
SMILESCCCN(CCCCCCNCCc1ccc(O)c(O)c1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C27H40N2O3/c1-2-17-29(23-11-12-24-22(20-23)8-7-9-25(24)30)18-6-4-3-5-15-28-16-14-21-10-13-26(31)27(32)19-21/h7-10,13,19,23,28,30-32H,2-6,11-12,14-18,20H2,1H3
InChIKeyDYLWWHMQHKSRHI-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.77
Rot. Bonds13

About 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol

4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol (PubChem CID 23211625) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol
PubChem CID23211625
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol
SMILESCCCN(CCCCCCNCCc1ccc(O)c(O)c1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C27H40N2O3/c1-2-17-29(23-11-12-24-22(20-23)8-7-9-25(24)30)18-6-4-3-5-15-28-16-14-21-10-13-26(31)27(32)19-21/h7-10,13,19,23,28,30-32H,2-6,11-12,14-18,20H2,1H3
InChIKeyDYLWWHMQHKSRHI-UHFFFAOYSA-N
XLogP4.77
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol (CID 23211625) is 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol is CCCN(CCCCCCNCCc1ccc(O)c(O)c1)C1CCc2c(O)cccc2C1.
What is the InChIKey of 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol?
The InChIKey is DYLWWHMQHKSRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-2-17-29(23-11-12-24-22(20-23)8-7-9-25(24)30)18-6-4-3-5-15-28-16-14-21-10-13-26(31)27(32)19-21/h7-10,13,19,23,28,30-32H,2-6,11-12,14-18,20H2,1H3.
What are the key properties of 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol?
4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol has a molecular weight of 440.63 g/mol, XLogP of 4.77, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 23211625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).