1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine

C15H23BrN2 — CID 117018975

IUPAC1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CN(c2ccc(C)cc2Br)C(C)(C)C1
InChIInChI=1S/C15H23BrN2/c1-11-5-6-14(13(16)7-11)18-10-12(9-17-4)8-15(18,2)3/h5-7,12,17H,8-10H2,1-4H3
InChIKeyJHDHPMXGZQTYPG-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.58
Rot. Bonds3

About 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine

1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 117018975) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID117018975
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CN(c2ccc(C)cc2Br)C(C)(C)C1
InChIInChI=1S/C15H23BrN2/c1-11-5-6-14(13(16)7-11)18-10-12(9-17-4)8-15(18,2)3/h5-7,12,17H,8-10H2,1-4H3
InChIKeyJHDHPMXGZQTYPG-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-bromo-4-methylphenyl)morpholin-2-yl]-N-methylmethanamine
CID 82308310
[1-(4-bromo-2-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]methanol
CID 117018900
1-[1-(3,5-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]-N-methylmethanamine
CID 117020768
1-(2-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-one
CID 117020971
methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022984
1-(2,4-dimethylphenyl)-N,6,6-trimethylpiperidin-3-amine
CID 117021094
1-(5,5-dimethyl-1-prop-2-enylpyrrolidin-3-yl)-N-methylmethanamine
CID 117018912
1-[5,5-dimethyl-1-(2-methylpropyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 117018914
N-(2-bromo-4-methylphenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63267385
1-[1-(4-bromo-2-methylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62511575
1-(2-bromo-4-methylphenyl)-6,6-dimethyl-5,7-dihydro-4H-indol-4-ol
CID 63466784
1-(5,5-dimethyl-1-pentylpyrrolidin-3-yl)-N-methylmethanamine
CID 117018936

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine (CID 117018975) is 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine is CNCC1CN(c2ccc(C)cc2Br)C(C)(C)C1.
What is the InChIKey of 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is JHDHPMXGZQTYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-11-5-6-14(13(16)7-11)18-10-12(9-17-4)8-15(18,2)3/h5-7,12,17H,8-10H2,1-4H3.
What are the key properties of 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine?
1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 311.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 117018975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).