1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride

C13H19Cl2N3O2 — CID 119923396

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C13H18ClN3O2.ClH/c1-15-12-4-6-16(7-5-12)9-10-2-3-11(14)8-13(10)17(18)19;/h2-3,8,12,15H,4-7,9H2,1H3;1H
InChIKeyMXCQYUZQSPKWGG-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.85
Rot. Bonds4

About 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride

1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride (PubChem CID 119923396) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
PubChem CID119923396
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C13H18ClN3O2.ClH/c1-15-12-4-6-16(7-5-12)9-10-2-3-11(14)8-13(10)17(18)19;/h2-3,8,12,15H,4-7,9H2,1H3;1H
InChIKeyMXCQYUZQSPKWGG-UHFFFAOYSA-N
XLogP2.85
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.85
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-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride (CID 119923396) is 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride is CNC1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
The InChIKey is MXCQYUZQSPKWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2.ClH/c1-15-12-4-6-16(7-5-12)9-10-2-3-11(14)8-13(10)17(18)19;/h2-3,8,12,15H,4-7,9H2,1H3;1H.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride has a molecular weight of 320.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119923396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).