N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline

C13H13BrClNOS — CID 54864090

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)cs2)cc1Cl
InChIInChI=1S/C13H13BrClNOS/c1-2-17-13-4-3-10(6-12(13)15)16-7-11-5-9(14)8-18-11/h3-6,8,16H,2,7H2,1H3
InChIKeyULDWGVLYHCRXGJ-UHFFFAOYSA-N
MW346.68 g/mol
LogP5.17
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline

N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline (PubChem CID 54864090) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
PubChem CID54864090
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)cs2)cc1Cl
InChIInChI=1S/C13H13BrClNOS/c1-2-17-13-4-3-10(6-12(13)15)16-7-11-5-9(14)8-18-11/h3-6,8,16H,2,7H2,1H3
InChIKeyULDWGVLYHCRXGJ-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.68
LogP ≤ 55.17
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

3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54864080
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
CID 28972860
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile
CID 79553076
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
N-[(4-bromothiophen-2-yl)methyl]naphthalen-2-amine
CID 43680355
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline (CID 54864090) is N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline is CCOc1ccc(NCc2cc(Br)cs2)cc1Cl.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline?
The InChIKey is ULDWGVLYHCRXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-2-17-13-4-3-10(6-12(13)15)16-7-11-5-9(14)8-18-11/h3-6,8,16H,2,7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline?
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline has a molecular weight of 346.68 g/mol, XLogP of 5.17, 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]-3-chloro-4-ethoxyaniline is sourced from PubChem (CID 54864090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).