(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol

C14H21BrN2O — CID 63370615

IUPAC(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCN(C)CC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-11(18)12-4-5-14(13(15)10-12)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3/t11-/m1/s1
InChIKeyDPFGXXXYFBSDHB-LLVKDONJSA-N
MW313.24 g/mol
LogP2.64
Rot. Bonds2

About (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol

(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol (PubChem CID 63370615) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
PubChem CID63370615
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCN(C)CC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-11(18)12-4-5-14(13(15)10-12)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3/t11-/m1/s1
InChIKeyDPFGXXXYFBSDHB-LLVKDONJSA-N
XLogP2.64
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol (CID 63370615) is (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol is C[C@@H](O)c1ccc(N2CCCN(C)CC2)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
The InChIKey is DPFGXXXYFBSDHB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-11(18)12-4-5-14(13(15)10-12)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol has a molecular weight of 313.24 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol is sourced from PubChem (CID 63370615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).