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

C14H15Br2NO3S — CID 102830159

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline
SMILESCOc1cc(NCc2cc(Br)c(Br)s2)cc(OC)c1OC
InChIInChI=1S/C14H15Br2NO3S/c1-18-11-4-8(5-12(19-2)13(11)20-3)17-7-9-6-10(15)14(16)21-9/h4-6,17H,7H2,1-3H3
InChIKeyNKZLFTRTECOZBR-UHFFFAOYSA-N
MW437.15 g/mol
LogP4.91
Rot. Bonds6

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

N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline (PubChem CID 102830159) has the molecular formula C14H15Br2NO3S and a molecular weight of 437.15 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline
PubChem CID102830159
Molecular FormulaC14H15Br2NO3S
Molecular Weight437.15 g/mol
Exact Mass434.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline
SMILESCOc1cc(NCc2cc(Br)c(Br)s2)cc(OC)c1OC
InChIInChI=1S/C14H15Br2NO3S/c1-18-11-4-8(5-12(19-2)13(11)20-3)17-7-9-6-10(15)14(16)21-9/h4-6,17H,7H2,1-3H3
InChIKeyNKZLFTRTECOZBR-UHFFFAOYSA-N
XLogP4.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.15
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethoxyaniline
CID 102830299
3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 102833850
1-(4,5-dibromothiophen-2-yl)-N-methoxymethanamine
CID 102837054
N-[(4,5-dibromothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584921
3,4-dimethoxy-5-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline;ethane
CID 142222422
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
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
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 79479165
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine
CID 103292056
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline (CID 102830159) is N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline is COc1cc(NCc2cc(Br)c(Br)s2)cc(OC)c1OC.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline?
The InChIKey is NKZLFTRTECOZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO3S/c1-18-11-4-8(5-12(19-2)13(11)20-3)17-7-9-6-10(15)14(16)21-9/h4-6,17H,7H2,1-3H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline has a molecular weight of 437.15 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3,4,5-trimethoxyaniline is sourced from PubChem (CID 102830159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).