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

C12H16ClN3O2 — CID 102977721

IUPAC(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
SMILESN[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H16ClN3O2/c13-12-6-11(16(17)18)4-3-9(12)7-15-5-1-2-10(14)8-15/h3-4,6,10H,1-2,5,7-8,14H2/t10-/m1/s1
InChIKeyUXOPAXVZPHNLHA-SNVBAGLBSA-N
MW269.73 g/mol
LogP2.17
Rot. Bonds3

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

(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine (PubChem CID 102977721) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
PubChem CID102977721
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
SMILESN[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H16ClN3O2/c13-12-6-11(16(17)18)4-3-9(12)7-15-5-1-2-10(14)8-15/h3-4,6,10H,1-2,5,7-8,14H2/t10-/m1/s1
InChIKeyUXOPAXVZPHNLHA-SNVBAGLBSA-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-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine?
The IUPAC name of (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine (CID 102977721) is (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine is N[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine?
The InChIKey is UXOPAXVZPHNLHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-12-6-11(16(17)18)4-3-9(12)7-15-5-1-2-10(14)8-15/h3-4,6,10H,1-2,5,7-8,14H2/t10-/m1/s1.
What are the key properties of (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine?
(3R)-1-[(2-chloro-4-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 (3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 102977721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).