1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine

C17H28BrN3 — CID 63164477

IUPAC1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2cc(Br)ccc2CNC(C)(C)C)C1
InChIInChI=1S/C17H28BrN3/c1-17(2,3)19-11-13-6-7-14(18)10-16(13)21-9-8-15(12-21)20(4)5/h6-7,10,15,19H,8-9,11-12H2,1-5H3
InChIKeyLDPQUJHZIJQYBE-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.48
Rot. Bonds4

About 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine

1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 63164477) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID63164477
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2cc(Br)ccc2CNC(C)(C)C)C1
InChIInChI=1S/C17H28BrN3/c1-17(2,3)19-11-13-6-7-14(18)10-16(13)21-9-8-15(12-21)20(4)5/h6-7,10,15,19H,8-9,11-12H2,1-5H3
InChIKeyLDPQUJHZIJQYBE-UHFFFAOYSA-N
XLogP3.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 114851035
N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine
CID 63566560
N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 66371144
1-[2-(2-aminopropyl)-5-bromophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63794895
1-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 43586310
1-[5-chloro-2-(ethylaminomethyl)phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 114851050
1-[2-(2-aminoethyl)-5-bromophenyl]-N,N-dimethylpiperidin-4-amine
CID 63782727
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one
CID 63069992
[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63060243
1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 82955648
N,N-dimethyl-1-[2-(methylaminomethyl)phenyl]pyrrolidin-3-amine
CID 55159520

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine (CID 63164477) is 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2cc(Br)ccc2CNC(C)(C)C)C1.
What is the InChIKey of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is LDPQUJHZIJQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-17(2,3)19-11-13-6-7-14(18)10-16(13)21-9-8-15(12-21)20(4)5/h6-7,10,15,19H,8-9,11-12H2,1-5H3.
What are the key properties of 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 354.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 63164477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).