(1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol

C18H28ClNO — CID 78992789

IUPAC(1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCC(C(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-13(21)14-7-8-17(16(19)12-14)20-10-5-6-15(9-11-20)18(2,3)4/h7-8,12-13,15,21H,5-6,9-11H2,1-4H3/t13-,15?/m1/s1
InChIKeyGQMGFEGGDNBGNV-AFYYWNPRSA-N
MW309.88 g/mol
LogP5.05
Rot. Bonds2

About (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol

(1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol (PubChem CID 78992789) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol
PubChem CID78992789
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name(1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCC(C(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-13(21)14-7-8-17(16(19)12-14)20-10-5-6-15(9-11-20)18(2,3)4/h7-8,12-13,15,21H,5-6,9-11H2,1-4H3/t13-,15?/m1/s1
InChIKeyGQMGFEGGDNBGNV-AFYYWNPRSA-N
XLogP5.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.05
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-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol (CID 78992789) is (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol is C[C@@H](O)c1ccc(N2CCCC(C(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol?
The InChIKey is GQMGFEGGDNBGNV-AFYYWNPRSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-13(21)14-7-8-17(16(19)12-14)20-10-5-6-15(9-11-20)18(2,3)4/h7-8,12-13,15,21H,5-6,9-11H2,1-4H3/t13-,15?/m1/s1.
What are the key properties of (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol?
(1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol has a molecular weight of 309.88 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4-tert-butylazepan-1-yl)-3-chlorophenyl]ethanol is sourced from PubChem (CID 78992789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).