N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine

C18H26BrNO — CID 107572197

IUPACN-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(Nc2cc(C)c(Br)c(C)c2)C12CCCC2
InChIInChI=1S/C18H26BrNO/c1-4-21-16-11-15(18(16)7-5-6-8-18)20-14-9-12(2)17(19)13(3)10-14/h9-10,15-16,20H,4-8,11H2,1-3H3
InChIKeyNNDLYSFFXXSQNB-UHFFFAOYSA-N
MW352.32 g/mol
LogP5.22
Rot. Bonds4

About N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine

N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine (PubChem CID 107572197) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
PubChem CID107572197
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(Nc2cc(C)c(Br)c(C)c2)C12CCCC2
InChIInChI=1S/C18H26BrNO/c1-4-21-16-11-15(18(16)7-5-6-8-18)20-14-9-12(2)17(19)13(3)10-14/h9-10,15-16,20H,4-8,11H2,1-3H3
InChIKeyNNDLYSFFXXSQNB-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64863463
N-(4-bromo-2,6-dimethylphenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65294226
N-(3,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295033
N-(3-ethoxyspiro[3.3]heptan-1-yl)-5-methylpyridin-3-amine
CID 103932375
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
3-ethoxy-N-(3-iodophenyl)spiro[3.4]octan-1-amine
CID 64864037
N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 107609814
N-(2,5-dichloro-4-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 104726184
N-(2,4-dibromophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65167719
3-ethoxy-N-(4-fluoro-2-methylphenyl)spiro[3.4]octan-1-amine
CID 64862895
3-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]phenol
CID 65167993

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine (CID 107572197) is N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine is CCOC1CC(Nc2cc(C)c(Br)c(C)c2)C12CCCC2.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The InChIKey is NNDLYSFFXXSQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-4-21-16-11-15(18(16)7-5-6-8-18)20-14-9-12(2)17(19)13(3)10-14/h9-10,15-16,20H,4-8,11H2,1-3H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine?
N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine has a molecular weight of 352.32 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine is sourced from PubChem (CID 107572197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).