3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride

C27H36ClN3O — CID 90656699

IUPAC3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride
SMILESCN(CCCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1.Cl
InChIInChI=1S/C27H35N3O.ClH/c1-28(24-12-9-13-25(31)22-24)16-6-2-3-7-17-29-18-20-30(21-19-29)27-15-8-11-23-10-4-5-14-26(23)27;/h4-5,8-15,22,31H,2-3,6-7,16-21H2,1H3;1H
InChIKeyBUJOJIZQNUJFRL-UHFFFAOYSA-N
MW454.06 g/mol
LogP5.79
Rot. Bonds9

About 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride

3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride (PubChem CID 90656699) has the molecular formula C27H36ClN3O and a molecular weight of 454.06 g/mol. Its IUPAC name is 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride
PubChem CID90656699
Molecular FormulaC27H36ClN3O
Molecular Weight454.06 g/mol
Exact Mass453.25
IUPAC Name3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride
SMILESCN(CCCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1.Cl
InChIInChI=1S/C27H35N3O.ClH/c1-28(24-12-9-13-25(31)22-24)16-6-2-3-7-17-29-18-20-30(21-19-29)27-15-8-11-23-10-4-5-14-26(23)27;/h4-5,8-15,22,31H,2-3,6-7,16-21H2,1H3;1H
InChIKeyBUJOJIZQNUJFRL-UHFFFAOYSA-N
XLogP5.79
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.06
LogP ≤ 55.79
H-Bond Donors ≤ 51
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-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride?
The IUPAC name of 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride (CID 90656699) is 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride.
What is the SMILES notation for 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride?
The canonical SMILES for 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride is CN(CCCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride?
The InChIKey is BUJOJIZQNUJFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O.ClH/c1-28(24-12-9-13-25(31)22-24)16-6-2-3-7-17-29-18-20-30(21-19-29)27-15-8-11-23-10-4-5-14-26(23)27;/h4-5,8-15,22,31H,2-3,6-7,16-21H2,1H3;1H.
What are the key properties of 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride?
3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride has a molecular weight of 454.06 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[6-(4-naphthalen-1-ylpiperazin-1-yl)hexyl]amino]phenol;hydrochloride is sourced from PubChem (CID 90656699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).