N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline

C14H16BrNOS — CID 102830088

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C14H16BrNOS/c1-3-17-12-6-4-11(5-7-12)16-9-13-8-14(15)10(2)18-13/h4-8,16H,3,9H2,1-2H3
InChIKeyLPSKBDXXDMADNP-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.83
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline (PubChem CID 102830088) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
PubChem CID102830088
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)c(C)s2)cc1
InChIInChI=1S/C14H16BrNOS/c1-3-17-12-6-4-11(5-7-12)16-9-13-8-14(15)10(2)18-13/h4-8,16H,3,9H2,1-2H3
InChIKeyLPSKBDXXDMADNP-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
CID 102831915
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
CID 102830232
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
5-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 102832425
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
CID 106328072
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 102831930
N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
CID 65323910
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetamide
CID 102832988
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 102833346
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 102832400

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline (CID 102830088) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(Br)c(C)s2)cc1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline?
The InChIKey is LPSKBDXXDMADNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-3-17-12-6-4-11(5-7-12)16-9-13-8-14(15)10(2)18-13/h4-8,16H,3,9H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline has a molecular weight of 326.26 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 102830088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).