2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline

C15H19N3O2S — CID 107351440

IUPAC2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
SMILESCC(Cc1cccs1)N(C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C15H19N3O2S/c1-11(9-13-6-4-8-21-13)17(2)10-12-5-3-7-14(15(12)16)18(19)20/h3-8,11H,9-10,16H2,1-2H3
InChIKeyLGKNBVOEXDJLMA-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.30
Rot. Bonds6

About 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline

2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline (PubChem CID 107351440) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
PubChem CID107351440
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
SMILESCC(Cc1cccs1)N(C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C15H19N3O2S/c1-11(9-13-6-4-8-21-13)17(2)10-12-5-3-7-14(15(12)16)18(19)20/h3-8,11H,9-10,16H2,1-2H3
InChIKeyLGKNBVOEXDJLMA-UHFFFAOYSA-N
XLogP3.30
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350844
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 115557815
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79486657
5-chloro-2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]aniline
CID 79476388
N'-methyl-N'-(1-thiophen-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79470909
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 104839090
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8516996
3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]furan-2-carbohydrazide
CID 79494200

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline?
The IUPAC name of 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline (CID 107351440) is 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline?
The canonical SMILES for 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline is CC(Cc1cccs1)N(C)Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline?
The InChIKey is LGKNBVOEXDJLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11(9-13-6-4-8-21-13)17(2)10-12-5-3-7-14(15(12)16)18(19)20/h3-8,11H,9-10,16H2,1-2H3.
What are the key properties of 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline?
2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline has a molecular weight of 305.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107351440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).