2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline

C16H21BrN2S — CID 63816850

IUPAC2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline
SMILESCCC(N)Cc1ccccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H21BrN2S/c1-3-14(18)8-12-6-4-5-7-16(12)19(2)10-15-9-13(17)11-20-15/h4-7,9,11,14H,3,8,10,18H2,1-2H3
InChIKeyKZMIEDQNCRSEHL-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.43
Rot. Bonds6

About 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline

2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline (PubChem CID 63816850) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline
PubChem CID63816850
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline
SMILESCCC(N)Cc1ccccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H21BrN2S/c1-3-14(18)8-12-6-4-5-7-16(12)19(2)10-15-9-13(17)11-20-15/h4-7,9,11,14H,3,8,10,18H2,1-2H3
InChIKeyKZMIEDQNCRSEHL-UHFFFAOYSA-N
XLogP4.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(2-aminobutyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63795925
2-(2-aminobutyl)-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 63786813
1-(4-bromothiophen-2-yl)-3-naphthalen-1-ylpropan-2-amine
CID 105139176
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63795766
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
CID 63816363
2-(2-aminobutyl)-N-(cyclobutylmethyl)-N-methylaniline
CID 63793613
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methylaniline
CID 63787358
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
CID 54984893
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
N-[2-(2-aminobutyl)phenyl]-N,2-dimethylaniline
CID 63816863
1-[4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]ethanol
CID 82969604

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline?
The IUPAC name of 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline (CID 63816850) is 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline.
What is the SMILES notation for 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline?
The canonical SMILES for 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline is CCC(N)Cc1ccccc1N(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline?
The InChIKey is KZMIEDQNCRSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-3-14(18)8-12-6-4-5-7-16(12)19(2)10-15-9-13(17)11-20-15/h4-7,9,11,14H,3,8,10,18H2,1-2H3.
What are the key properties of 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline?
2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline has a molecular weight of 353.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline is sourced from PubChem (CID 63816850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).