N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline

C14H16BrClN2S — CID 81148561

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H16BrClN2S/c1-17-7-10-3-4-13(12(16)5-10)18(2)8-11-6-14(15)19-9-11/h3-6,9,17H,7-8H2,1-2H3
InChIKeyTXWWGVYAVLZGKF-UHFFFAOYSA-N
MW359.72 g/mol
LogP4.52
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline

N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline (PubChem CID 81148561) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
PubChem CID81148561
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1ccc(N(C)Cc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H16BrClN2S/c1-17-7-10-3-4-13(12(16)5-10)18(2)8-11-6-14(15)19-9-11/h3-6,9,17H,7-8H2,1-2H3
InChIKeyTXWWGVYAVLZGKF-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
CID 81149069
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224
2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
CID 81149545
N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline
CID 63076277
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921
4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54865415
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
CID 63535975
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
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 N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline (CID 81148561) is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline is CNCc1ccc(N(C)Cc2csc(Br)c2)c(Cl)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
The InChIKey is TXWWGVYAVLZGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c1-17-7-10-3-4-13(12(16)5-10)18(2)8-11-6-14(15)19-9-11/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline has a molecular weight of 359.72 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 81148561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).