N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

C16H25BrN2O2 — CID 29241963

IUPACN-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1cc(Br)cc(OC)c1OC
InChIInChI=1S/C16H25BrN2O2/c1-4-19-7-5-6-14(19)11-18-10-12-8-13(17)9-15(20-2)16(12)21-3/h8-9,14,18H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyLAVBMQNLNQAOGQ-AWEZNQCLSA-N
MW357.29 g/mol
LogP3.04
Rot. Bonds7

About N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 29241963) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID29241963
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC NameN-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@H]1CNCc1cc(Br)cc(OC)c1OC
InChIInChI=1S/C16H25BrN2O2/c1-4-19-7-5-6-14(19)11-18-10-12-8-13(17)9-15(20-2)16(12)21-3/h8-9,14,18H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyLAVBMQNLNQAOGQ-AWEZNQCLSA-N
XLogP3.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627828
N-[(2,3-dimethoxy-5-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 18714488
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538959
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213687
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide;hydrobromide
CID 46781582
N-[(2,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 2989893
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
4-chloro-2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-6-methoxyphenol
CID 104645968
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628251
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 43199275
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986596

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (CID 29241963) is N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@H]1CNCc1cc(Br)cc(OC)c1OC.
What is the InChIKey of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is LAVBMQNLNQAOGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-4-19-7-5-6-14(19)11-18-10-12-8-13(17)9-15(20-2)16(12)21-3/h8-9,14,18H,4-7,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 357.29 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 29241963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).