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

C17H23BrN2S — CID 63550999

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline
SMILESCN(Cc1cc(Br)cs1)c1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C17H23BrN2S/c1-17(2,3)19-10-13-5-7-15(8-6-13)20(4)11-16-9-14(18)12-21-16/h5-9,12,19H,10-11H2,1-4H3
InChIKeyXORJIMFKOMBAAD-UHFFFAOYSA-N
MW367.36 g/mol
LogP5.04
Rot. Bonds5

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

N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline (PubChem CID 63550999) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline
PubChem CID63550999
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline
SMILESCN(Cc1cc(Br)cs1)c1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C17H23BrN2S/c1-17(2,3)19-10-13-5-7-15(8-6-13)20(4)11-16-9-14(18)12-21-16/h5-9,12,19H,10-11H2,1-4H3
InChIKeyXORJIMFKOMBAAD-UHFFFAOYSA-N
XLogP5.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376
1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 114065802
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
N-[[3-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63056052
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethylaniline
CID 55193368
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
4-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-methylaniline
CID 63060237
4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123925
N-[[1-[(4-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66402996
N-[2-(4-bromothiophen-2-yl)ethyl]-2-methylpropan-2-amine
CID 62550442
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847
4-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]-N,N-dimethylaniline
CID 107167179

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline (CID 63550999) is N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline is CN(Cc1cc(Br)cs1)c1ccc(CNC(C)(C)C)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline?
The InChIKey is XORJIMFKOMBAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-17(2,3)19-10-13-5-7-15(8-6-13)20(4)11-16-9-14(18)12-21-16/h5-9,12,19H,10-11H2,1-4H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline?
N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline has a molecular weight of 367.36 g/mol, XLogP of 5.04, 5 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-[(tert-butylamino)methyl]-N-methylaniline is sourced from PubChem (CID 63550999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).