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

C12H16ClN3O2 — CID 55035894

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
SMILESNC1CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O2/c13-10-4-3-9(12(6-10)16(17)18)7-15-5-1-2-11(14)8-15/h3-4,6,11H,1-2,5,7-8,14H2
InChIKeyGIYRJRVQNBBRNG-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.17
Rot. Bonds3

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

1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine (PubChem CID 55035894) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
PubChem CID55035894
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
SMILESNC1CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O2/c13-10-4-3-9(12(6-10)16(17)18)7-15-5-1-2-11(14)8-15/h3-4,6,11H,1-2,5,7-8,14H2
InChIKeyGIYRJRVQNBBRNG-UHFFFAOYSA-N
XLogP2.17
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.17
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-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491023
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78967307
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine (CID 55035894) is 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine is NC1CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine?
The InChIKey is GIYRJRVQNBBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-4-3-9(12(6-10)16(17)18)7-15-5-1-2-11(14)8-15/h3-4,6,11H,1-2,5,7-8,14H2.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine?
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine has a molecular weight of 269.73 g/mol, XLogP of 2.17, 3 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]piperidin-3-amine is sourced from PubChem (CID 55035894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).