3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride

C22H34Cl2N2O2 — CID 12770552

IUPAC3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride
SMILESCCCCNC(c1cccc(O)c1)C(NCCCC)c1cccc(O)c1.Cl.Cl
InChIInChI=1S/C22H32N2O2.2ClH/c1-3-5-13-23-21(17-9-7-11-19(25)15-17)22(24-14-6-4-2)18-10-8-12-20(26)16-18;;/h7-12,15-16,21-26H,3-6,13-14H2,1-2H3;2*1H
InChIKeyWDZQDLLGQLJLJF-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.50
Rot. Bonds11

About 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride

3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride (PubChem CID 12770552) has the molecular formula C22H34Cl2N2O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride
PubChem CID12770552
Molecular FormulaC22H34Cl2N2O2
Molecular Weight429.43 g/mol
Exact Mass428.20
IUPAC Name3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride
SMILESCCCCNC(c1cccc(O)c1)C(NCCCC)c1cccc(O)c1.Cl.Cl
InChIInChI=1S/C22H32N2O2.2ClH/c1-3-5-13-23-21(17-9-7-11-19(25)15-17)22(24-14-6-4-2)18-10-8-12-20(26)16-18;;/h7-12,15-16,21-26H,3-6,13-14H2,1-2H3;2*1H
InChIKeyWDZQDLLGQLJLJF-UHFFFAOYSA-N
XLogP5.50
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride?
The IUPAC name of 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride (CID 12770552) is 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride.
What is the SMILES notation for 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride?
The canonical SMILES for 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride is CCCCNC(c1cccc(O)c1)C(NCCCC)c1cccc(O)c1.Cl.Cl.
What is the InChIKey of 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride?
The InChIKey is WDZQDLLGQLJLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.2ClH/c1-3-5-13-23-21(17-9-7-11-19(25)15-17)22(24-14-6-4-2)18-10-8-12-20(26)16-18;;/h7-12,15-16,21-26H,3-6,13-14H2,1-2H3;2*1H.
What are the key properties of 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride?
3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride has a molecular weight of 429.43 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(butylamino)-2-(3-hydroxyphenyl)ethyl]phenol;dihydrochloride is sourced from PubChem (CID 12770552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).