2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride

C16H24ClNO — CID 70418433

IUPAC2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride
SMILESCC(C)=CCN(CC=C(C)C)c1ccccc1O.Cl
InChIInChI=1S/C16H23NO.ClH/c1-13(2)9-11-17(12-10-14(3)4)15-7-5-6-8-16(15)18;/h5-10,18H,11-12H2,1-4H3;1H
InChIKeyUUYSNGRUWWNSFK-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.55
Rot. Bonds5

About 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride

2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride (PubChem CID 70418433) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride.

Molecular Properties

Compound Name2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride
PubChem CID70418433
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride
SMILESCC(C)=CCN(CC=C(C)C)c1ccccc1O.Cl
InChIInChI=1S/C16H23NO.ClH/c1-13(2)9-11-17(12-10-14(3)4)15-7-5-6-8-16(15)18;/h5-10,18H,11-12H2,1-4H3;1H
InChIKeyUUYSNGRUWWNSFK-UHFFFAOYSA-N
XLogP4.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride?
The IUPAC name of 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride (CID 70418433) is 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride.
What is the SMILES notation for 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride?
The canonical SMILES for 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride is CC(C)=CCN(CC=C(C)C)c1ccccc1O.Cl.
What is the InChIKey of 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride?
The InChIKey is UUYSNGRUWWNSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-13(2)9-11-17(12-10-14(3)4)15-7-5-6-8-16(15)18;/h5-10,18H,11-12H2,1-4H3;1H.
What are the key properties of 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride?
2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride is sourced from PubChem (CID 70418433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).