1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride

C15H24BrClN2O2 — CID 120909053

IUPAC1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1c(Br)cc(CN2CC(C)C(N)C2)cc1OC.Cl
InChIInChI=1S/C15H23BrN2O2.ClH/c1-4-20-15-12(16)5-11(6-14(15)19-3)8-18-7-10(2)13(17)9-18;/h5-6,10,13H,4,7-9,17H2,1-3H3;1H
InChIKeyPGNCRZZVFGVROQ-UHFFFAOYSA-N
MW379.73 g/mol
LogP3.06
Rot. Bonds5

About 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride

1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 120909053) has the molecular formula C15H24BrClN2O2 and a molecular weight of 379.73 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
PubChem CID120909053
Molecular FormulaC15H24BrClN2O2
Molecular Weight379.73 g/mol
Exact Mass378.07
IUPAC Name1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1c(Br)cc(CN2CC(C)C(N)C2)cc1OC.Cl
InChIInChI=1S/C15H23BrN2O2.ClH/c1-4-20-15-12(16)5-11(6-14(15)19-3)8-18-7-10(2)13(17)9-18;/h5-6,10,13H,4,7-9,17H2,1-3H3;1H
InChIKeyPGNCRZZVFGVROQ-UHFFFAOYSA-N
XLogP3.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-iodo-4,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909766
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909190
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120905977
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781571
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909277
1-[(3-bromo-2-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909295
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909204
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
1-[(3-bromo-4-chlorophenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909523
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride (CID 120909053) is 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride is CCOc1c(Br)cc(CN2CC(C)C(N)C2)cc1OC.Cl.
What is the InChIKey of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is PGNCRZZVFGVROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2.ClH/c1-4-20-15-12(16)5-11(6-14(15)19-3)8-18-7-10(2)13(17)9-18;/h5-6,10,13H,4,7-9,17H2,1-3H3;1H.
What are the key properties of 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 379.73 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120909053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).