N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline

C13H13Br2NO2S — CID 102830299

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(Br)s2)cc1OC
InChIInChI=1S/C13H13Br2NO2S/c1-17-11-4-3-8(5-12(11)18-2)16-7-9-6-10(14)13(15)19-9/h3-6,16H,7H2,1-2H3
InChIKeyQPDVYDMMLDMUTE-UHFFFAOYSA-N
MW407.13 g/mol
LogP4.90
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline

N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline (PubChem CID 102830299) has the molecular formula C13H13Br2NO2S and a molecular weight of 407.13 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
PubChem CID102830299
Molecular FormulaC13H13Br2NO2S
Molecular Weight407.13 g/mol
Exact Mass404.90
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(Br)s2)cc1OC
InChIInChI=1S/C13H13Br2NO2S/c1-17-11-4-3-8(5-12(11)18-2)16-7-9-6-10(14)13(15)19-9/h3-6,16H,7H2,1-2H3
InChIKeyQPDVYDMMLDMUTE-UHFFFAOYSA-N
XLogP4.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline
CID 102830159
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
CID 102833403
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 79479165
3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 102833850
5-[(4,5-dibromothiophen-2-yl)methylamino]-1-methylpyridin-2-one
CID 102834614
4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102831103
2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol
CID 43751478
1-(4,5-dibromothiophen-2-yl)-N-methoxymethanamine
CID 102837054
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619255
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline (CID 102830299) is N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline is COc1ccc(NCc2cc(Br)c(Br)s2)cc1OC.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline?
The InChIKey is QPDVYDMMLDMUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2S/c1-17-11-4-3-8(5-12(11)18-2)16-7-9-6-10(14)13(15)19-9/h3-6,16H,7H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline has a molecular weight of 407.13 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 102830299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).