2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol

C20H26BrNO — CID 91754970

IUPAC2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol
SMILESCC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1
InChIInChI=1S/C20H26BrNO/c1-20(2,3)17-12-16(19(23)18(21)13-17)14-22-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-13,22-23H,7,10-11,14H2,1-3H3
InChIKeyLIVFSGNFBWATFT-UHFFFAOYSA-N
MW376.34 g/mol
LogP5.17
Rot. Bonds6

About 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol

2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol (PubChem CID 91754970) has the molecular formula C20H26BrNO and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol
PubChem CID91754970
Molecular FormulaC20H26BrNO
Molecular Weight376.34 g/mol
Exact Mass375.12
IUPAC Name2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol
SMILESCC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1
InChIInChI=1S/C20H26BrNO/c1-20(2,3)17-12-16(19(23)18(21)13-17)14-22-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-13,22-23H,7,10-11,14H2,1-3H3
InChIKeyLIVFSGNFBWATFT-UHFFFAOYSA-N
XLogP5.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol (CID 91754970) is 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol is CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1.
What is the InChIKey of 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol?
The InChIKey is LIVFSGNFBWATFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO/c1-20(2,3)17-12-16(19(23)18(21)13-17)14-22-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-13,22-23H,7,10-11,14H2,1-3H3.
What are the key properties of 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol?
2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol has a molecular weight of 376.34 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol is sourced from PubChem (CID 91754970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).