2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline

C15H23N3O2 — CID 62932506

IUPAC2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCC(C)(C)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2)6-8-17(9-7-15)11-12-10-13(18(19)20)4-5-14(12)16-3/h4-5,10,16H,6-9,11H2,1-3H3
InChIKeyLSWSHBJECNENMF-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.26
Rot. Bonds4

About 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline

2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline (PubChem CID 62932506) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
PubChem CID62932506
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCC(C)(C)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2)6-8-17(9-7-15)11-12-10-13(18(19)20)4-5-14(12)16-3/h4-5,10,16H,6-9,11H2,1-3H3
InChIKeyLSWSHBJECNENMF-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.26
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-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 65281765
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79872255
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
5,5-dimethyl-3-[[2-(methylamino)-5-nitrophenyl]methyl]imidazolidine-2,4-dione
CID 62208513

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline?
The IUPAC name of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline (CID 62932506) is 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline?
The canonical SMILES for 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1CN1CCC(C)(C)CC1.
What is the InChIKey of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline?
The InChIKey is LSWSHBJECNENMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2)6-8-17(9-7-15)11-12-10-13(18(19)20)4-5-14(12)16-3/h4-5,10,16H,6-9,11H2,1-3H3.
What are the key properties of 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline?
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 62932506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).