(1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate

C15H22ClNO2 — CID 135050769

IUPAC(1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate
SMILES[H]/N=C/OC(O)(CCCCCC)C(Cl)c1ccccc1
InChIInChI=1S/C15H22ClNO2/c1-2-3-4-8-11-15(18,19-12-17)14(16)13-9-6-5-7-10-13/h5-7,9-10,12,14,17-18H,2-4,8,11H2,1H3/b17-12+
InChIKeyZJGLJPXBKAPLFK-SFQUDFHCSA-N
MW283.80 g/mol
LogP4.25
Rot. Bonds9

About (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate

(1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate (PubChem CID 135050769) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate.

Molecular Properties

Compound Name(1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate
PubChem CID135050769
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name(1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate
SMILES[H]/N=C/OC(O)(CCCCCC)C(Cl)c1ccccc1
InChIInChI=1S/C15H22ClNO2/c1-2-3-4-8-11-15(18,19-12-17)14(16)13-9-6-5-7-10-13/h5-7,9-10,12,14,17-18H,2-4,8,11H2,1H3/b17-12+
InChIKeyZJGLJPXBKAPLFK-SFQUDFHCSA-N
XLogP4.25
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(1-phenylpropyl)pentadecan-8-ol
CID 134906373
[chloro(pentoxy)methyl]benzene
CID 141305175
dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol
CID 158497128
chlorobenzene;undecane-5,5-diol
CID 159903559
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
didecoxymethylbenzene
CID 150039155
5-phenylundecan-5-ol
CID 175525363
5-phenyltetradecan-5-ol
CID 175223116
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
1,2,3-triphenylnonadecane-1,2,3-triol
CID 174525521

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate?
The IUPAC name of (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate (CID 135050769) is (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate.
What is the SMILES notation for (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate?
The canonical SMILES for (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate is [H]/N=C/OC(O)(CCCCCC)C(Cl)c1ccccc1.
What is the InChIKey of (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate?
The InChIKey is ZJGLJPXBKAPLFK-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-2-3-4-8-11-15(18,19-12-17)14(16)13-9-6-5-7-10-13/h5-7,9-10,12,14,17-18H,2-4,8,11H2,1H3/b17-12+.
What are the key properties of (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate?
(1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate has a molecular weight of 283.80 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-hydroxy-1-phenyloctan-2-yl) methanimidate is sourced from PubChem (CID 135050769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).