2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline

C13H21N3O2 — CID 107350885

IUPAC2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
SMILESCCC(CC)N(C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H21N3O2/c1-4-11(5-2)15(3)9-10-7-6-8-12(13(10)14)16(17)18/h6-8,11H,4-5,9,14H2,1-3H3
InChIKeyCBFISDAZBQLWAE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.80
Rot. Bonds6

About 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline

2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline (PubChem CID 107350885) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
PubChem CID107350885
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
SMILESCCC(CC)N(C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H21N3O2/c1-4-11(5-2)15(3)9-10-7-6-8-12(13(10)14)16(17)18/h6-8,11H,4-5,9,14H2,1-3H3
InChIKeyCBFISDAZBQLWAE-UHFFFAOYSA-N
XLogP2.80
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.80
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'}

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Related Compounds

2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
CID 107351440
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 107351087
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901
2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 107351216
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350844
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline?
The IUPAC name of 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline (CID 107350885) is 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline?
The canonical SMILES for 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline is CCC(CC)N(C)Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline?
The InChIKey is CBFISDAZBQLWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-11(5-2)15(3)9-10-7-6-8-12(13(10)14)16(17)18/h6-8,11H,4-5,9,14H2,1-3H3.
What are the key properties of 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline?
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline has a molecular weight of 251.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107350885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).