4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol

C14H20BrNO — CID 113467135

IUPAC4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol
SMILESCCC(NC1CC(C)C1)c1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO/c1-3-13(16-11-6-9(2)7-11)12-8-10(15)4-5-14(12)17/h4-5,8-9,11,13,16-17H,3,6-7H2,1-2H3
InChIKeyKXPGYNBPUCKAKF-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.99
Rot. Bonds4

About 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol

4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol (PubChem CID 113467135) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol
PubChem CID113467135
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol
SMILESCCC(NC1CC(C)C1)c1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO/c1-3-13(16-11-6-9(2)7-11)12-8-10(15)4-5-14(12)17/h4-5,8-9,11,13,16-17H,3,6-7H2,1-2H3
InChIKeyKXPGYNBPUCKAKF-UHFFFAOYSA-N
XLogP3.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol (CID 113467135) is 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol is CCC(NC1CC(C)C1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol?
The InChIKey is KXPGYNBPUCKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-13(16-11-6-9(2)7-11)12-8-10(15)4-5-14(12)17/h4-5,8-9,11,13,16-17H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol?
4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol has a molecular weight of 298.22 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol is sourced from PubChem (CID 113467135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).