2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline

C13H17Cl2N3O2 — CID 106891876

IUPAC2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline
SMILESCC1(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CCCNC1
InChIInChI=1S/C13H17Cl2N3O2/c1-13(3-2-4-16-7-13)8-17-12-10(14)5-9(18(19)20)6-11(12)15/h5-6,16-17H,2-4,7-8H2,1H3
InChIKeyRFWPXVBNFFTGQH-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.70
Rot. Bonds4

About 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline (PubChem CID 106891876) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline
PubChem CID106891876
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline
SMILESCC1(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CCCNC1
InChIInChI=1S/C13H17Cl2N3O2/c1-13(3-2-4-16-7-13)8-17-12-10(14)5-9(18(19)20)6-11(12)15/h5-6,16-17H,2-4,7-8H2,1H3
InChIKeyRFWPXVBNFFTGQH-UHFFFAOYSA-N
XLogP3.70
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

1-(2-Chloro-4-nitrophenyl)piperazine
CID 2771331
Aniline, 2,6-dichloro-N,N-dimethyl-4-nitro-
CID 96131
1-(2-Chloro-4-nitrophenyl)-3-methylpiperazine hydrochloride
CID 2771392
N-[3-(2-Chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
CID 603979
Propanenitrile, 3-((2-chloro-4-(2-(2,6-dichloro-4-nitrophenyl)diazenyl)phenyl)amino)-
CID 105889
1-(2-Chloro-4-nitrophenyl)-3,5-dimethylpiperazine
CID 608106
N'-(2-chloro-4-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 2829595
1-(2-Chloro-4-nitrophenyl)-3-methylpiperazine
CID 2771393
N-(2-chloro-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 17384297
N-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 2829584
Cambridge id 5139275
CID 2829594
(2-Aminopropyl)(2-chloro-4-nitrophenyl)amine
CID 2860243

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline (CID 106891876) is 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline is CC1(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)CCCNC1.
What is the InChIKey of 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline?
The InChIKey is RFWPXVBNFFTGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-13(3-2-4-16-7-13)8-17-12-10(14)5-9(18(19)20)6-11(12)15/h5-6,16-17H,2-4,7-8H2,1H3.
What are the key properties of 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline has a molecular weight of 318.20 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 106891876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).