1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine

C14H21BrN2O — CID 61390224

IUPAC1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OCCN1CCCC1
InChIInChI=1S/C14H21BrN2O/c1-16-11-12-5-4-6-13(15)14(12)18-10-9-17-7-2-3-8-17/h4-6,16H,2-3,7-11H2,1H3
InChIKeyKQWGZTMHPBGHQW-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.64
Rot. Bonds6

About 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine

1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine (PubChem CID 61390224) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
PubChem CID61390224
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OCCN1CCCC1
InChIInChI=1S/C14H21BrN2O/c1-16-11-12-5-4-6-13(15)14(12)18-10-9-17-7-2-3-8-17/h4-6,16H,2-3,7-11H2,1H3
InChIKeyKQWGZTMHPBGHQW-UHFFFAOYSA-N
XLogP2.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-ethoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60883395
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494105
1-[3-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 115952490
2-[2-bromo-6-(methylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61389630
2-[2-[2-bromo-6-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 61390167
5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 54966211
1-[3-bromo-2-(2-methylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 61390154
1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine
CID 61390299
1-[2-bromo-6-(methylaminomethyl)phenoxy]-2-methylpropan-2-ol
CID 61390217
1-[3-bromo-2-(2-morpholin-4-ylethoxy)phenyl]butan-2-amine
CID 61392419
1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60879861
1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 171396270

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine (CID 61390224) is 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine is CNCc1cccc(Br)c1OCCN1CCCC1.
What is the InChIKey of 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine?
The InChIKey is KQWGZTMHPBGHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-16-11-12-5-4-6-13(15)14(12)18-10-9-17-7-2-3-8-17/h4-6,16H,2-3,7-11H2,1H3.
What are the key properties of 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine?
1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine has a molecular weight of 313.24 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 61390224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).