1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine

C17H27BrN2O — CID 82956092

IUPAC1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1OCCC1CCCN1C
InChIInChI=1S/C17H27BrN2O/c1-4-19-13(2)16-8-7-14(18)12-17(16)21-11-9-15-6-5-10-20(15)3/h7-8,12-13,15,19H,4-6,9-11H2,1-3H3
InChIKeyDZXNFFLDKGZSNY-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.98
Rot. Bonds7

About 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine

1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine (PubChem CID 82956092) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine
PubChem CID82956092
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1OCCC1CCCN1C
InChIInChI=1S/C17H27BrN2O/c1-4-19-13(2)16-8-7-14(18)12-17(16)21-11-9-15-6-5-10-20(15)3/h7-8,12-13,15,19H,4-6,9-11H2,1-3H3
InChIKeyDZXNFFLDKGZSNY-UHFFFAOYSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1-methylpiperidine
CID 107912332
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
1-[4-bromo-2-(cyclobutylmethoxy)phenyl]-N-ethylethanamine
CID 102947699
1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 103000046
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
1-[4-bromo-2-(2-pyridin-4-ylethoxy)phenyl]-N-ethylethanamine
CID 102947767
2-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]cyclopentan-1-ol
CID 102947682
1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947792
1-[5-bromo-2-[1-(ethylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947619
1-(4-bromo-2-fluorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 82963875
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine (CID 82956092) is 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1OCCC1CCCN1C.
What is the InChIKey of 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine?
The InChIKey is DZXNFFLDKGZSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-4-19-13(2)16-8-7-14(18)12-17(16)21-11-9-15-6-5-10-20(15)3/h7-8,12-13,15,19H,4-6,9-11H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine?
1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine has a molecular weight of 355.32 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine is sourced from PubChem (CID 82956092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).