1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine

C17H27BrN2 — CID 102771573

IUPAC1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine
SMILESCCC1(CC)CCN(Cc2ccc(CNC)cc2Br)C1
InChIInChI=1S/C17H27BrN2/c1-4-17(5-2)8-9-20(13-17)12-15-7-6-14(11-19-3)10-16(15)18/h6-7,10,19H,4-5,8-9,11-13H2,1-3H3
InChIKeyKTRKVENUMJDCCH-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.18
Rot. Bonds6

About 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine

1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine (PubChem CID 102771573) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine
PubChem CID102771573
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine
SMILESCCC1(CC)CCN(Cc2ccc(CNC)cc2Br)C1
InChIInChI=1S/C17H27BrN2/c1-4-17(5-2)8-9-20(13-17)12-15-7-6-14(11-19-3)10-16(15)18/h6-7,10,19H,4-5,8-9,11-13H2,1-3H3
InChIKeyKTRKVENUMJDCCH-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107455362
2-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 82983375
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564
1-[3-bromo-4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771048
1-[3-[(4,4-diethylpiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 63163114
1-[3-bromo-4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771028
N-[[3-bromo-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769860
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102768549
N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771228
4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 82975258
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
1-[4-fluoro-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 107455028

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine (CID 102771573) is 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine is CCC1(CC)CCN(Cc2ccc(CNC)cc2Br)C1.
What is the InChIKey of 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine?
The InChIKey is KTRKVENUMJDCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-4-17(5-2)8-9-20(13-17)12-15-7-6-14(11-19-3)10-16(15)18/h6-7,10,19H,4-5,8-9,11-13H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine?
1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine has a molecular weight of 339.32 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102771573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).