4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline

C14H16BrNS — CID 107080215

IUPAC4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
SMILESCc1cc(N(C)Cc2cccs2)ccc1CBr
InChIInChI=1S/C14H16BrNS/c1-11-8-13(6-5-12(11)9-15)16(2)10-14-4-3-7-17-14/h3-8H,9-10H2,1-2H3
InChIKeyXAJSLCJTRRDFDM-UHFFFAOYSA-N
MW310.26 g/mol
LogP4.59
Rot. Bonds4

About 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline

4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline (PubChem CID 107080215) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
PubChem CID107080215
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
SMILESCc1cc(N(C)Cc2cccs2)ccc1CBr
InChIInChI=1S/C14H16BrNS/c1-11-8-13(6-5-12(11)9-15)16(2)10-14-4-3-7-17-14/h3-8H,9-10H2,1-2H3
InChIKeyXAJSLCJTRRDFDM-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 107080216
3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 114060564
4-N,2-dimethyl-4-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79475986
N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488923
4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107082286
1-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 117041417
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
CID 107081032
4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline
CID 107080150
2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
1-N,4-dimethyl-1-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 79475627
5-N-methyl-5-N-(thiophen-2-ylmethyl)pyridine-2,5-diamine
CID 43527362
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63552450

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline (CID 107080215) is 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline is Cc1cc(N(C)Cc2cccs2)ccc1CBr.
What is the InChIKey of 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is XAJSLCJTRRDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c1-11-8-13(6-5-12(11)9-15)16(2)10-14-4-3-7-17-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline?
4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 310.26 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 107080215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).