2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline

C15H25N3O2 — CID 107350943

IUPAC2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
SMILESCC(C)CN(Cc1cccc([N+](=O)[O-])c1N)CC(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)8-17(9-12(3)4)10-13-6-5-7-14(15(13)16)18(19)20/h5-7,11-12H,8-10,16H2,1-4H3
InChIKeyBSONSSOSBKRWNA-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.29
Rot. Bonds7

About 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline

2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline (PubChem CID 107350943) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
PubChem CID107350943
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
SMILESCC(C)CN(Cc1cccc([N+](=O)[O-])c1N)CC(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)8-17(9-12(3)4)10-13-6-5-7-14(15(13)16)18(19)20/h5-7,11-12H,8-10,16H2,1-4H3
InChIKeyBSONSSOSBKRWNA-UHFFFAOYSA-N
XLogP3.29
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 107351087
2-[(2-hydrazinyl-3-nitrophenyl)methyl-(2-methylpropyl)amino]acetamide
CID 107352912
2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 107351216
2-[[ethyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351465
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
3-[(2-hydrazinyl-3-nitrophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 107352895
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
CID 107351440
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline?
The IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline (CID 107350943) is 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline?
The canonical SMILES for 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline is CC(C)CN(Cc1cccc([N+](=O)[O-])c1N)CC(C)C.
What is the InChIKey of 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline?
The InChIKey is BSONSSOSBKRWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)8-17(9-12(3)4)10-13-6-5-7-14(15(13)16)18(19)20/h5-7,11-12H,8-10,16H2,1-4H3.
What are the key properties of 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline?
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline has a molecular weight of 279.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107350943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).