N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine

C11H16BrNO — CID 102772329

IUPACN-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COC)c(Br)c1
InChIInChI=1S/C11H16BrNO/c1-3-13-7-9-4-5-10(8-14-2)11(12)6-9/h4-6,13H,3,7-8H2,1-2H3
InChIKeyXZRVOAYLYHBRJX-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.70
Rot. Bonds5

About N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine

N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine (PubChem CID 102772329) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
PubChem CID102772329
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC NameN-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COC)c(Br)c1
InChIInChI=1S/C11H16BrNO/c1-3-13-7-9-4-5-10(8-14-2)11(12)6-9/h4-6,13H,3,7-8H2,1-2H3
InChIKeyXZRVOAYLYHBRJX-UHFFFAOYSA-N
XLogP2.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976
N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 102772906
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
2-[3-bromo-4-(methoxymethyl)phenyl]ethanol
CID 117364056
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
CID 102773297
N-[[3-bromo-4-(cyclohexylmethoxymethyl)phenyl]methyl]ethanamine
CID 102773481
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848
N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine
CID 102772256
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine (CID 102772329) is N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine is CCNCc1ccc(COC)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine?
The InChIKey is XZRVOAYLYHBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-13-7-9-4-5-10(8-14-2)11(12)6-9/h4-6,13H,3,7-8H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine?
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine has a molecular weight of 258.16 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 102772329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).