2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline

C16H20BrClN2S — CID 63816363

IUPAC2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
SMILESCCC(N)Cc1c(Cl)cccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C16H20BrClN2S/c1-3-12(19)8-13-14(18)5-4-6-15(13)20(2)9-11-7-16(17)21-10-11/h4-7,10,12H,3,8-9,19H2,1-2H3
InChIKeySPCPYKGSQCQCGP-UHFFFAOYSA-N
MW387.77 g/mol
LogP5.08
Rot. Bonds6

About 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline

2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline (PubChem CID 63816363) has the molecular formula C16H20BrClN2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
PubChem CID63816363
Molecular FormulaC16H20BrClN2S
Molecular Weight387.77 g/mol
Exact Mass386.02
IUPAC Name2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
SMILESCCC(N)Cc1c(Cl)cccc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C16H20BrClN2S/c1-3-12(19)8-13-14(18)5-4-6-15(13)20(2)9-11-7-16(17)21-10-11/h4-7,10,12H,3,8-9,19H2,1-2H3
InChIKeySPCPYKGSQCQCGP-UHFFFAOYSA-N
XLogP5.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.77
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
CID 63535975
(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
2-(2-aminopropyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 114861417
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline
CID 115995013
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224
2-(2-aminopropyl)-5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methylaniline
CID 63816184
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-(2-aminobutyl)-3-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 63815860
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 63083687
1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078403

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline?
The IUPAC name of 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline (CID 63816363) is 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline.
What is the SMILES notation for 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline?
The canonical SMILES for 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline is CCC(N)Cc1c(Cl)cccc1N(C)Cc1csc(Br)c1.
What is the InChIKey of 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline?
The InChIKey is SPCPYKGSQCQCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2S/c1-3-12(19)8-13-14(18)5-4-6-15(13)20(2)9-11-7-16(17)21-10-11/h4-7,10,12H,3,8-9,19H2,1-2H3.
What are the key properties of 2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline?
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline has a molecular weight of 387.77 g/mol, XLogP of 5.08, 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-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline is sourced from PubChem (CID 63816363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).