N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine

C16H25BrN2O — CID 102772256

IUPACN-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COC2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-3-18-11-13-4-5-14(16(17)10-13)12-20-15-6-8-19(2)9-7-15/h4-5,10,15,18H,3,6-9,11-12H2,1-2H3
InChIKeyXDXUQTBVPTXWAV-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.17
Rot. Bonds6

About N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine (PubChem CID 102772256) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine
PubChem CID102772256
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COC2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-3-18-11-13-4-5-14(16(17)10-13)12-20-15-6-8-19(2)9-7-15/h4-5,10,15,18H,3,6-9,11-12H2,1-2H3
InChIKeyXDXUQTBVPTXWAV-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-[(1-methylpiperidin-4-yl)oxymethyl]furan-2-yl]methyl]ethanamine
CID 55073433
N-[[2-methyl-5-[(1-methylpiperidin-4-yl)oxymethyl]furan-3-yl]methyl]ethanamine
CID 62443209
N-[[3-bromo-4-(cyclohexylmethoxymethyl)phenyl]methyl]ethanamine
CID 102773481
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158
1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine
CID 102773703
N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102771876
N-[[3-bromo-4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102769477
N-[[4-[[bis(cyclopropylmethyl)amino]methyl]-3-bromophenyl]methyl]ethanamine
CID 102771251
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine (CID 102772256) is N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine is CCNCc1ccc(COC2CCN(C)CC2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine?
The InChIKey is XDXUQTBVPTXWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-18-11-13-4-5-14(16(17)10-13)12-20-15-6-8-19(2)9-7-15/h4-5,10,15,18H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine has a molecular weight of 341.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102772256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).