N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline

C16H25N3O2 — CID 114596595

IUPACN-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CC(C)CC(C)C1C
InChIInChI=1S/C16H25N3O2/c1-11-7-12(2)13(3)18(9-11)10-14-8-15(19(20)21)5-6-16(14)17-4/h5-6,8,11-13,17H,7,9-10H2,1-4H3
InChIKeySRLMBZZPZSGYEN-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.50
Rot. Bonds4

About N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline

N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline (PubChem CID 114596595) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
PubChem CID114596595
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CC(C)CC(C)C1C
InChIInChI=1S/C16H25N3O2/c1-11-7-12(2)13(3)18(9-11)10-14-8-15(19(20)21)5-6-16(14)17-4/h5-6,8,11-13,17H,7,9-10H2,1-4H3
InChIKeySRLMBZZPZSGYEN-UHFFFAOYSA-N
XLogP3.50
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
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-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79872255
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
CID 83099097
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
CID 62208250

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline?
The IUPAC name of N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline (CID 114596595) is N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline is CNc1ccc([N+](=O)[O-])cc1CN1CC(C)CC(C)C1C.
What is the InChIKey of N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline?
The InChIKey is SRLMBZZPZSGYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-7-12(2)13(3)18(9-11)10-14-8-15(19(20)21)5-6-16(14)17-4/h5-6,8,11-13,17H,7,9-10H2,1-4H3.
What are the key properties of N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline?
N-methyl-4-nitro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline has a molecular weight of 291.39 g/mol, XLogP of 3.50, 4 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-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 114596595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).