[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine

C13H17Cl2N3O2 — CID 106891806

IUPAC[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
SMILESCC1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1CN
InChIInChI=1S/C13H17Cl2N3O2/c1-8-3-2-4-17(12(8)7-16)13-10(14)5-9(18(19)20)6-11(13)15/h5-6,8,12H,2-4,7,16H2,1H3
InChIKeyYIQKENTYIIQMQS-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.47
Rot. Bonds3

About [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine

[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine (PubChem CID 106891806) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
PubChem CID106891806
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
SMILESCC1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1CN
InChIInChI=1S/C13H17Cl2N3O2/c1-8-3-2-4-17(12(8)7-16)13-10(14)5-9(18(19)20)6-11(13)15/h5-6,8,12H,2-4,7,16H2,1H3
InChIKeyYIQKENTYIIQMQS-UHFFFAOYSA-N
XLogP3.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.47
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

[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 115471870
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde
CID 106892004
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
[1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 103351318
2-[1-(2,6-dichloro-4-nitrophenyl)piperidin-2-yl]ethanol
CID 106891932
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 107190883
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine
CID 133377369

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
The IUPAC name of [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine (CID 106891806) is [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine is CC1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1CN.
What is the InChIKey of [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
The InChIKey is YIQKENTYIIQMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-8-3-2-4-17(12(8)7-16)13-10(14)5-9(18(19)20)6-11(13)15/h5-6,8,12H,2-4,7,16H2,1H3.
What are the key properties of [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine has a molecular weight of 318.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 106891806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).