2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol

C15H21Br2NO — CID 154347389

IUPAC2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol
SMILESCC(C)N(Cc1cc(Br)cc(Br)c1O)C1CCCC1
InChIInChI=1S/C15H21Br2NO/c1-10(2)18(13-5-3-4-6-13)9-11-7-12(16)8-14(17)15(11)19/h7-8,10,13,19H,3-6,9H2,1-2H3
InChIKeyDSCXNZQKNUKJEP-UHFFFAOYSA-N
MW391.15 g/mol
LogP5.07
Rot. Bonds4

About 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol

2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol (PubChem CID 154347389) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol
PubChem CID154347389
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC Name2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol
SMILESCC(C)N(Cc1cc(Br)cc(Br)c1O)C1CCCC1
InChIInChI=1S/C15H21Br2NO/c1-10(2)18(13-5-3-4-6-13)9-11-7-12(16)8-14(17)15(11)19/h7-8,10,13,19H,3-6,9H2,1-2H3
InChIKeyDSCXNZQKNUKJEP-UHFFFAOYSA-N
XLogP5.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.15
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol (CID 154347389) is 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol is CC(C)N(Cc1cc(Br)cc(Br)c1O)C1CCCC1.
What is the InChIKey of 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol?
The InChIKey is DSCXNZQKNUKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-10(2)18(13-5-3-4-6-13)9-11-7-12(16)8-14(17)15(11)19/h7-8,10,13,19H,3-6,9H2,1-2H3.
What are the key properties of 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol?
2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol has a molecular weight of 391.15 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[cyclopentyl(propan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 154347389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).