N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline

C16H27N3O2 — CID 62208237

IUPACN-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
SMILESCCCCCN(Cc1cc([N+](=O)[O-])ccc1NC)C(C)C
InChIInChI=1S/C16H27N3O2/c1-5-6-7-10-18(13(2)3)12-14-11-15(19(20)21)8-9-16(14)17-4/h8-9,11,13,17H,5-7,10,12H2,1-4H3
InChIKeyQMZPFDGEJXFBQY-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.04
Rot. Bonds9

About N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline

N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline (PubChem CID 62208237) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
PubChem CID62208237
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
SMILESCCCCCN(Cc1cc([N+](=O)[O-])ccc1NC)C(C)C
InChIInChI=1S/C16H27N3O2/c1-5-6-7-10-18(13(2)3)12-14-11-15(19(20)21)8-9-16(14)17-4/h8-9,11,13,17H,5-7,10,12H2,1-4H3
InChIKeyQMZPFDGEJXFBQY-UHFFFAOYSA-N
XLogP4.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline 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

2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62208133
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
CID 62208969
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
N-methyl-2-(4-methylpentoxymethyl)-4-nitroaniline
CID 55044650

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline?
The IUPAC name of N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline (CID 62208237) is N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline.
What is the SMILES notation for N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline?
The canonical SMILES for N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline is CCCCCN(Cc1cc([N+](=O)[O-])ccc1NC)C(C)C.
What is the InChIKey of N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline?
The InChIKey is QMZPFDGEJXFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-6-7-10-18(13(2)3)12-14-11-15(19(20)21)8-9-16(14)17-4/h8-9,11,13,17H,5-7,10,12H2,1-4H3.
What are the key properties of N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline?
N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline has a molecular weight of 293.41 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 62208237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).