N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline

C17H14BrNS — CID 63488585

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline
SMILESBrc1ccsc1CNc1ccccc1-c1ccccc1
InChIInChI=1S/C17H14BrNS/c18-15-10-11-20-17(15)12-19-16-9-5-4-8-14(16)13-6-2-1-3-7-13/h1-11,19H,12H2
InChIKeyPIAAEYUHVCRZIG-UHFFFAOYSA-N
MW344.28 g/mol
LogP5.79
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline

N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline (PubChem CID 63488585) has the molecular formula C17H14BrNS and a molecular weight of 344.28 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline
PubChem CID63488585
Molecular FormulaC17H14BrNS
Molecular Weight344.28 g/mol
Exact Mass343.00
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline
SMILESBrc1ccsc1CNc1ccccc1-c1ccccc1
InChIInChI=1S/C17H14BrNS/c18-15-10-11-20-17(15)12-19-16-9-5-4-8-14(16)13-6-2-1-3-7-13/h1-11,19H,12H2
InChIKeyPIAAEYUHVCRZIG-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(3-bromothiophen-2-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115380037
2-phenyl-N-[(2-phenylphenyl)methyl]aniline
CID 163203960
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 112674999
1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115380101
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
CID 115379961
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
(2R)-2-[(3-bromothiophen-2-yl)methylamino]-2-phenylethanol
CID 95027212
2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
CID 115469151
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline (CID 63488585) is N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline is Brc1ccsc1CNc1ccccc1-c1ccccc1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline?
The InChIKey is PIAAEYUHVCRZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNS/c18-15-10-11-20-17(15)12-19-16-9-5-4-8-14(16)13-6-2-1-3-7-13/h1-11,19H,12H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline?
N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline has a molecular weight of 344.28 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline is sourced from PubChem (CID 63488585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).