N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine

C12H10Br2N2O2S — CID 102834175

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H10Br2N2O2S/c13-11-5-10(19-12(11)14)7-15-6-8-1-3-9(4-2-8)16(17)18/h1-5,15H,6-7H2
InChIKeyILBZKQHSZPFLNC-UHFFFAOYSA-N
MW406.10 g/mol
LogP4.47
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine

N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 102834175) has the molecular formula C12H10Br2N2O2S and a molecular weight of 406.10 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID102834175
Molecular FormulaC12H10Br2N2O2S
Molecular Weight406.10 g/mol
Exact Mass403.88
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H10Br2N2O2S/c13-11-5-10(19-12(11)14)7-15-6-8-1-3-9(4-2-8)16(17)18/h1-5,15H,6-7H2
InChIKeyILBZKQHSZPFLNC-UHFFFAOYSA-N
XLogP4.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102831355
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60876728
N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875792
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 102835230
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
1-(5-chlorothiophen-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102835913
[5-[[(4-nitrophenyl)methylamino]methyl]furan-2-yl]methanol
CID 64592355
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 102834175) is N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2cc(Br)c(Br)s2)cc1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is ILBZKQHSZPFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O2S/c13-11-5-10(19-12(11)14)7-15-6-8-1-3-9(4-2-8)16(17)18/h1-5,15H,6-7H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 406.10 g/mol, XLogP of 4.47, 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]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 102834175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).