N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine

C15H17BrN2O2S — CID 115557815

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
SMILESCC(Cc1cccs1)N(C)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17BrN2O2S/c1-11(8-13-4-3-7-21-13)17(2)10-12-5-6-14(16)15(9-12)18(19)20/h3-7,9,11H,8,10H2,1-2H3
InChIKeyFYTRHMUWZKAUKH-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.48
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine

N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine (PubChem CID 115557815) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
PubChem CID115557815
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
SMILESCC(Cc1cccs1)N(C)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17BrN2O2S/c1-11(8-13-4-3-7-21-13)17(2)10-12-5-6-14(16)15(9-12)18(19)20/h3-7,9,11H,8,10H2,1-2H3
InChIKeyFYTRHMUWZKAUKH-UHFFFAOYSA-N
XLogP4.48
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

N-[(3-bromophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79485743
2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
CID 107351440
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
N-[(3-bromo-5-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79707012
4-(bromomethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 107081602
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
CID 113335257
[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79489167
N-methyl-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]pyridin-2-amine
CID 79486431
4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63540665
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
CID 115557705
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine (CID 115557815) is N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine is CC(Cc1cccs1)N(C)Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine?
The InChIKey is FYTRHMUWZKAUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-11(8-13-4-3-7-21-13)17(2)10-12-5-6-14(16)15(9-12)18(19)20/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine has a molecular weight of 369.28 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine is sourced from PubChem (CID 115557815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).