N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C16H25BrN2O2 — CID 66538959

IUPACN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1c(Br)ccc(OC)c1OC
InChIInChI=1S/C16H25BrN2O2/c1-4-19-9-5-6-12(19)10-18-11-13-14(17)7-8-15(20-2)16(13)21-3/h7-8,12,18H,4-6,9-11H2,1-3H3
InChIKeyDCFMXUJHXQZSCY-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.04
Rot. Bonds7

About N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 66538959) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID66538959
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1c(Br)ccc(OC)c1OC
InChIInChI=1S/C16H25BrN2O2/c1-4-19-9-5-6-12(19)10-18-11-13-14(17)7-8-15(20-2)16(13)21-3/h7-8,12,18H,4-6,9-11H2,1-3H3
InChIKeyDCFMXUJHXQZSCY-UHFFFAOYSA-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-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241963
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627828
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628251
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
N-[(2,3-dimethoxy-5-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 18714488
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-[(2,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 2989893
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]methanamine
CID 51985910
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-methoxy-4-propoxyphenyl)methyl]methanamine
CID 29241785
N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241418

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 66538959) is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1c(Br)ccc(OC)c1OC.
What is the InChIKey of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is DCFMXUJHXQZSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-4-19-9-5-6-12(19)10-18-11-13-14(17)7-8-15(20-2)16(13)21-3/h7-8,12,18H,4-6,9-11H2,1-3H3.
What are the key properties of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(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-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 66538959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).