2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline

C17H22BrN3 — CID 63786995

IUPAC2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(Br)cc1N(C)Cc1cccnc1
InChIInChI=1S/C17H22BrN3/c1-3-16(19)9-14-6-7-15(18)10-17(14)21(2)12-13-5-4-8-20-11-13/h4-8,10-11,16H,3,9,12,19H2,1-2H3
InChIKeyKYSKKWSIFMFONS-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.76
Rot. Bonds6

About 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline

2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline (PubChem CID 63786995) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
PubChem CID63786995
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(Br)cc1N(C)Cc1cccnc1
InChIInChI=1S/C17H22BrN3/c1-3-16(19)9-14-6-7-15(18)10-17(14)21(2)12-13-5-4-8-20-11-13/h4-8,10-11,16H,3,9,12,19H2,1-2H3
InChIKeyKYSKKWSIFMFONS-UHFFFAOYSA-N
XLogP3.76
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 55237548
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934682
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylbutyl)aniline
CID 55235251
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63795766
(2S)-1-pyridin-3-ylbutan-2-amine
CID 93246137
N'-[2-(2-aminobutyl)-5-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63793805
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
2-(2-aminobutyl)-5-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81067248
2-(2-aminopropyl)-5-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 63815166
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 79859437
2-(2-aminobutyl)-5-bromo-N-cyclopropyl-N-methylaniline
CID 55235438

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline (CID 63786995) is 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline is CCC(N)Cc1ccc(Br)cc1N(C)Cc1cccnc1.
What is the InChIKey of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is KYSKKWSIFMFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-3-16(19)9-14-6-7-15(18)10-17(14)21(2)12-13-5-4-8-20-11-13/h4-8,10-11,16H,3,9,12,19H2,1-2H3.
What are the key properties of 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline?
2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 348.29 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-5-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 63786995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).