1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride

C13H20ClN3O2 — CID 119908405

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
SMILESCc1c(CN2CCC(N)CC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-10-11(3-2-4-13(10)16(17)18)9-15-7-5-12(14)6-8-15;/h2-4,12H,5-9,14H2,1H3;1H
InChIKeyPDDZCPONCYJMJY-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.25
Rot. Bonds3

About 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride

1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride (PubChem CID 119908405) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
PubChem CID119908405
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
SMILESCc1c(CN2CCC(N)CC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-10-11(3-2-4-13(10)16(17)18)9-15-7-5-12(14)6-8-15;/h2-4,12H,5-9,14H2,1H3;1H
InChIKeyPDDZCPONCYJMJY-UHFFFAOYSA-N
XLogP2.25
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.25
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

(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571
1-[(3-fluoro-2-methylphenyl)methyl]piperidin-4-amine
CID 11368047
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058
1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 47069581
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride (CID 119908405) is 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride is Cc1c(CN2CCC(N)CC2)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride?
The InChIKey is PDDZCPONCYJMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c1-10-11(3-2-4-13(10)16(17)18)9-15-7-5-12(14)6-8-15;/h2-4,12H,5-9,14H2,1H3;1H.
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride?
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 119908405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).