N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline

C15H25N3O2 — CID 62208969

IUPACN-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN(CC(C)C)C(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)9-17(12(3)4)10-13-8-14(18(19)20)6-7-15(13)16-5/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyTUOVDZITRGLSLD-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.50
Rot. Bonds7

About N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline

N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline (PubChem CID 62208969) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
PubChem CID62208969
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN(CC(C)C)C(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)9-17(12(3)4)10-13-8-14(18(19)20)6-7-15(13)16-5/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyTUOVDZITRGLSLD-UHFFFAOYSA-N
XLogP3.50
TPSA58.41 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 ≤ 53.50
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

N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
CID 62208237
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62208133
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333
N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
CID 55044650
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
CID 106449247
2-N-ethyl-2-N-[(2-hydrazinyl-5-nitrophenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 103191221
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline?
The IUPAC name of N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline (CID 62208969) is N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline.
What is the SMILES notation for N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline?
The canonical SMILES for N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1CN(CC(C)C)C(C)C.
What is the InChIKey of N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline?
The InChIKey is TUOVDZITRGLSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)9-17(12(3)4)10-13-8-14(18(19)20)6-7-15(13)16-5/h6-8,11-12,16H,9-10H2,1-5H3.
What are the key properties of N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline?
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline has a molecular weight of 279.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline is sourced from PubChem (CID 62208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).