N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine

C16H25BrN2O — CID 102770550

IUPACN-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCOCC2(C)C)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-4-18-10-13-5-6-14(15(17)9-13)11-19-7-8-20-12-16(19,2)3/h5-6,9,18H,4,7-8,10-12H2,1-3H3
InChIKeySURSBDJSICXYPN-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.17
Rot. Bonds5

About N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 102770550) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
PubChem CID102770550
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCOCC2(C)C)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-4-18-10-13-5-6-14(15(17)9-13)11-19-7-8-20-12-16(19,2)3/h5-6,9,18H,4,7-8,10-12H2,1-3H3
InChIKeySURSBDJSICXYPN-UHFFFAOYSA-N
XLogP3.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769860
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 82986046
N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102771876
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
CID 102770301
N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772070
2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63293104
N-[[4-[(3,3-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 62463271
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564
N-[[3-bromo-4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102769477
2-amino-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 61429705
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772024

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine (CID 102770550) is N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(CN2CCOCC2(C)C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is SURSBDJSICXYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-18-10-13-5-6-14(15(17)9-13)11-19-7-8-20-12-16(19,2)3/h5-6,9,18H,4,7-8,10-12H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 341.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102770550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).