N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine

C17H23Cl2NO — CID 104726184

IUPACN-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(Nc2cc(Cl)c(C)cc2Cl)C12CCCC2
InChIInChI=1S/C17H23Cl2NO/c1-3-21-16-10-15(17(16)6-4-5-7-17)20-14-9-12(18)11(2)8-13(14)19/h8-9,15-16,20H,3-7,10H2,1-2H3
InChIKeyOJWIWCJOQQQBPO-UHFFFAOYSA-N
MW328.28 g/mol
LogP5.45
Rot. Bonds4

About N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine

N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine (PubChem CID 104726184) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine.

Molecular Properties

Compound NameN-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
PubChem CID104726184
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC NameN-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(Nc2cc(Cl)c(C)cc2Cl)C12CCCC2
InChIInChI=1S/C17H23Cl2NO/c1-3-21-16-10-15(17(16)6-4-5-7-17)20-14-9-12(18)11(2)8-13(14)19/h8-9,15-16,20H,3-7,10H2,1-2H3
InChIKeyOJWIWCJOQQQBPO-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chloro-2-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64864030
N-(5-bromo-2-chlorophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65169393
3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile
CID 107807567
3-ethoxy-N-(4-fluoro-2-methylphenyl)spiro[3.4]octan-1-amine
CID 64862895
N-(2,6-dichlorophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 65468186
N-(2,4-dimethylphenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295516
3-ethoxy-N-(2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65295229
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2,5-dimethylphenol
CID 106953950
N-(2-bromo-3-chlorophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 103478585
N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 107572197
3-ethoxy-N-(2,4,6-trimethylphenyl)spiro[3.3]heptan-1-amine
CID 65294859
2,6-dichloro-4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]phenol
CID 107679311

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The IUPAC name of N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine (CID 104726184) is N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine.
What is the SMILES notation for N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The canonical SMILES for N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine is CCOC1CC(Nc2cc(Cl)c(C)cc2Cl)C12CCCC2.
What is the InChIKey of N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The InChIKey is OJWIWCJOQQQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-3-21-16-10-15(17(16)6-4-5-7-17)20-14-9-12(18)11(2)8-13(14)19/h8-9,15-16,20H,3-7,10H2,1-2H3.
What are the key properties of N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine has a molecular weight of 328.28 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine is sourced from PubChem (CID 104726184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).