(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol

C17H26BrNO — CID 78992812

IUPAC(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
SMILESCCCC1CCCN(c2ccc([C@@H](C)O)cc2Br)CC1
InChIInChI=1S/C17H26BrNO/c1-3-5-14-6-4-10-19(11-9-14)17-8-7-15(13(2)20)12-16(17)18/h7-8,12-14,20H,3-6,9-11H2,1-2H3/t13-,14?/m1/s1
InChIKeySDIPOSAFFPSYEW-KWCCSABGSA-N
MW340.30 g/mol
LogP4.91
Rot. Bonds4

About (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol

(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol (PubChem CID 78992812) has the molecular formula C17H26BrNO and a molecular weight of 340.30 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
PubChem CID78992812
Molecular FormulaC17H26BrNO
Molecular Weight340.30 g/mol
Exact Mass339.12
IUPAC Name(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
SMILESCCCC1CCCN(c2ccc([C@@H](C)O)cc2Br)CC1
InChIInChI=1S/C17H26BrNO/c1-3-5-14-6-4-10-19(11-9-14)17-8-7-15(13(2)20)12-16(17)18/h7-8,12-14,20H,3-6,9-11H2,1-2H3/t13-,14?/m1/s1
InChIKeySDIPOSAFFPSYEW-KWCCSABGSA-N
XLogP4.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol (CID 78992812) is (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol is CCCC1CCCN(c2ccc([C@@H](C)O)cc2Br)CC1.
What is the InChIKey of (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol?
The InChIKey is SDIPOSAFFPSYEW-KWCCSABGSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-3-5-14-6-4-10-19(11-9-14)17-8-7-15(13(2)20)12-16(17)18/h7-8,12-14,20H,3-6,9-11H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol?
(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol has a molecular weight of 340.30 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol is sourced from PubChem (CID 78992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).