N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline

C16H20BrFN2S — CID 63552121

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)ccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H20BrFN2S/c1-3-6-19-9-12-7-14(18)4-5-16(12)20(2)10-15-8-13(17)11-21-15/h4-5,7-8,11,19H,3,6,9-10H2,1-2H3
InChIKeySBWAWEDMIUFVDS-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.79
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline

N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline (PubChem CID 63552121) has the molecular formula C16H20BrFN2S and a molecular weight of 371.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
PubChem CID63552121
Molecular FormulaC16H20BrFN2S
Molecular Weight371.32 g/mol
Exact Mass370.05
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)ccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H20BrFN2S/c1-3-6-19-9-12-7-14(18)4-5-16(12)20(2)10-15-8-13(17)11-21-15/h4-5,7-8,11,19H,3,6,9-10H2,1-2H3
InChIKeySBWAWEDMIUFVDS-UHFFFAOYSA-N
XLogP4.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 54984895
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methylaniline
CID 63787358
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 61422704
4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(propylaminomethyl)aniline
CID 63837145
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376
4-fluoro-N-methyl-2-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
CID 43565214
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-4-(propylaminomethyl)pyridin-2-amine
CID 114925898
5-bromo-N-methyl-2-(propylaminomethyl)-N-(thiophen-2-ylmethyl)aniline
CID 43527761
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847
N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106906183
N-[(4-bromothiophen-2-yl)methyl]-N,4-dimethyl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62767191

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline (CID 63552121) is N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline is CCCNCc1cc(F)ccc1N(C)Cc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline?
The InChIKey is SBWAWEDMIUFVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2S/c1-3-6-19-9-12-7-14(18)4-5-16(12)20(2)10-15-8-13(17)11-21-15/h4-5,7-8,11,19H,3,6,9-10H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline has a molecular weight of 371.32 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline is sourced from PubChem (CID 63552121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).