N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine

C16H25BrN2O2 — CID 16766052

IUPACN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
SMILESCCOc1cc(CNCC2CCNCC2)cc(Br)c1OC
InChIInChI=1S/C16H25BrN2O2/c1-3-21-15-9-13(8-14(17)16(15)20-2)11-19-10-12-4-6-18-7-5-12/h8-9,12,18-19H,3-7,10-11H2,1-2H3
InChIKeyPAOOPQNDGSEGML-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.95
Rot. Bonds7

About N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine (PubChem CID 16766052) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
PubChem CID16766052
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
SMILESCCOc1cc(CNCC2CCNCC2)cc(Br)c1OC
InChIInChI=1S/C16H25BrN2O2/c1-3-21-15-9-13(8-14(17)16(15)20-2)11-19-10-12-4-6-18-7-5-12/h8-9,12,18-19H,3-7,10-11H2,1-2H3
InChIKeyPAOOPQNDGSEGML-UHFFFAOYSA-N
XLogP2.95
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 66538332
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
3-[[(3-bromo-4,5-dimethoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270665
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63463735
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464064
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-cyclopentylmethanamine
CID 43431113
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411813
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine (CID 16766052) is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine is CCOc1cc(CNCC2CCNCC2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine?
The InChIKey is PAOOPQNDGSEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-3-21-15-9-13(8-14(17)16(15)20-2)11-19-10-12-4-6-18-7-5-12/h8-9,12,18-19H,3-7,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine?
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine has a molecular weight of 357.29 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 16766052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).