1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine

C17H27BrN2O2 — CID 120781571

IUPAC1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
SMILESCCOc1c(Br)cc(CN2CCC(N)C(C)(C)C2)cc1OC
InChIInChI=1S/C17H27BrN2O2/c1-5-22-16-13(18)8-12(9-14(16)21-4)10-20-7-6-15(19)17(2,3)11-20/h8-9,15H,5-7,10-11,19H2,1-4H3
InChIKeyXBQPQXRIXBPYIU-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.42
Rot. Bonds5

About 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine

1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine (PubChem CID 120781571) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
PubChem CID120781571
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
SMILESCCOc1c(Br)cc(CN2CCC(N)C(C)(C)C2)cc1OC
InChIInChI=1S/C17H27BrN2O2/c1-5-22-16-13(18)8-12(9-14(16)21-4)10-20-7-6-15(19)17(2,3)11-20/h8-9,15H,5-7,10-11,19H2,1-4H3
InChIKeyXBQPQXRIXBPYIU-UHFFFAOYSA-N
XLogP3.42
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781565
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909053
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781390
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol
CID 120781423
1-[(3-ethoxy-4-propoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781441
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120781422
1-[(4-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782053
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420
1-[(3-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781917
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781623
[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780742

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine (CID 120781571) is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine is CCOc1c(Br)cc(CN2CCC(N)C(C)(C)C2)cc1OC.
What is the InChIKey of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine?
The InChIKey is XBQPQXRIXBPYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2/c1-5-22-16-13(18)8-12(9-14(16)21-4)10-20-7-6-15(19)17(2,3)11-20/h8-9,15H,5-7,10-11,19H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine?
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine has a molecular weight of 371.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120781571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).