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

C13H17Cl2N3O2 — CID 106891894

IUPAC[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1CN
InChIInChI=1S/C13H17Cl2N3O2/c1-8-2-3-17(7-9(8)6-16)13-11(14)4-10(18(19)20)5-12(13)15/h4-5,8-9H,2-3,6-7,16H2,1H3
InChIKeyIJBCITKRNUTUQU-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.32
Rot. Bonds3

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

[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine (PubChem CID 106891894) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
PubChem CID106891894
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1CN
InChIInChI=1S/C13H17Cl2N3O2/c1-8-2-3-17(7-9(8)6-16)13-11(14)4-10(18(19)20)5-12(13)15/h4-5,8-9H,2-3,6-7,16H2,1H3
InChIKeyIJBCITKRNUTUQU-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 106891806
1-(2,6-dichloro-4-nitrophenyl)-3-imidazol-1-yl-4-methylpiperidine
CID 133491389
N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
CID 133484696
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 114961683
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
[4-methyl-1-(2-nitro-3-pyridinyl)piperidin-3-yl]methanamine
CID 114961656
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
CID 106891824
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
[4-(2,6-dichloro-4-nitrophenyl)morpholin-2-yl]methanol
CID 104917843

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine (CID 106891894) is [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine is CC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1CN.
What is the InChIKey of [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
The InChIKey is IJBCITKRNUTUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-8-2-3-17(7-9(8)6-16)13-11(14)4-10(18(19)20)5-12(13)15/h4-5,8-9H,2-3,6-7,16H2,1H3.
What are the key properties of [1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine?
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine has a molecular weight of 318.20 g/mol, XLogP of 3.32, 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)-4-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 106891894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).