2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride

C32H47ClN2O2 — CID 44531288

IUPAC2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride
SMILESCCC(=C(CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C32H46N2O2.ClH/c1-3-29(23-15-17-31(35)25(19-23)21-33-27-11-7-5-8-12-27)30(4-2)24-16-18-32(36)26(20-24)22-34-28-13-9-6-10-14-28;/h15-20,27-28,33-36H,3-14,21-22H2,1-2H3;1H
InChIKeyYOTWPPIMVAABNW-UHFFFAOYSA-N
MW527.19 g/mol
LogP8.10
Rot. Bonds10

About 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride

2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride (PubChem CID 44531288) has the molecular formula C32H47ClN2O2 and a molecular weight of 527.19 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride
PubChem CID44531288
Molecular FormulaC32H47ClN2O2
Molecular Weight527.19 g/mol
Exact Mass526.33
IUPAC Name2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride
SMILESCCC(=C(CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C32H46N2O2.ClH/c1-3-29(23-15-17-31(35)25(19-23)21-33-27-11-7-5-8-12-27)30(4-2)24-16-18-32(36)26(20-24)22-34-28-13-9-6-10-14-28;/h15-20,27-28,33-36H,3-14,21-22H2,1-2H3;1H
InChIKeyYOTWPPIMVAABNW-UHFFFAOYSA-N
XLogP8.10
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.19
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride?
The IUPAC name of 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride (CID 44531288) is 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride is CCC(=C(CC)c1ccc(O)c(CNC2CCCCC2)c1)c1ccc(O)c(CNC2CCCCC2)c1.Cl.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride?
The InChIKey is YOTWPPIMVAABNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2.ClH/c1-3-29(23-15-17-31(35)25(19-23)21-33-27-11-7-5-8-12-27)30(4-2)24-16-18-32(36)26(20-24)22-34-28-13-9-6-10-14-28;/h15-20,27-28,33-36H,3-14,21-22H2,1-2H3;1H.
What are the key properties of 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride?
2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride has a molecular weight of 527.19 g/mol, XLogP of 8.10, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-4-[4-[3-[(cyclohexylamino)methyl]-4-hydroxyphenyl]hex-3-en-3-yl]phenol;hydrochloride is sourced from PubChem (CID 44531288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).