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

C14H21N3O2 — CID 103989902

IUPACN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
SMILESCN1CCC(C)(CNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O2/c1-14(7-9-16(2)10-8-14)11-15-12-5-3-4-6-13(12)17(18)19/h3-6,15H,7-11H2,1-2H3
InChIKeyDAMRUDIWYUJSFY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.74
Rot. Bonds4

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

N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline (PubChem CID 103989902) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
PubChem CID103989902
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
SMILESCN1CCC(C)(CNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O2/c1-14(7-9-16(2)10-8-14)11-15-12-5-3-4-6-13(12)17(18)19/h3-6,15H,7-11H2,1-2H3
InChIKeyDAMRUDIWYUJSFY-UHFFFAOYSA-N
XLogP2.74
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.74
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-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 107164334
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine
CID 103989960
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
2-N-[(1,4-dimethylpiperidin-4-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107165493
1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 107163551
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 103989953
N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-2-nitroaniline
CID 133491716
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
CID 62096511
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline (CID 103989902) is N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline is CN1CCC(C)(CNc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
The InChIKey is DAMRUDIWYUJSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(7-9-16(2)10-8-14)11-15-12-5-3-4-6-13(12)17(18)19/h3-6,15H,7-11H2,1-2H3.
What are the key properties of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline?
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 103989902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).