N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine

C16H25BrN2O — CID 65322923

IUPACN-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C16H25BrN2O/c1-3-18-11-13-6-8-19(9-7-13)12-14-10-15(20-2)4-5-16(14)17/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyAJPCMXSSZWDZJB-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.28
Rot. Bonds6

About N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine

N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine (PubChem CID 65322923) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
PubChem CID65322923
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C16H25BrN2O/c1-3-18-11-13-6-8-19(9-7-13)12-14-10-15(20-2)4-5-16(14)17/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyAJPCMXSSZWDZJB-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924
N-[[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 120966398
N-[[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80551575
N-[[1-[(2-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80552381
N-[[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 63363167
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
N-[[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 81490395
(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 55083146

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine (CID 65322923) is N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(Cc2cc(OC)ccc2Br)CC1.
What is the InChIKey of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is AJPCMXSSZWDZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-18-11-13-6-8-19(9-7-13)12-14-10-15(20-2)4-5-16(14)17/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 341.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 65322923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).