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

C12H18ClN3O2 — CID 119910124

IUPAC1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O2.ClH/c13-11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(16)17;/h3-6,11H,1-2,7-9,13H2;1H
InChIKeyAXNCDVQIRANFIE-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.94
Rot. Bonds3

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

1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride (PubChem CID 119910124) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
PubChem CID119910124
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O2.ClH/c13-11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(16)17;/h3-6,11H,1-2,7-9,13H2;1H
InChIKeyAXNCDVQIRANFIE-UHFFFAOYSA-N
XLogP1.94
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.94
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-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
4-[(3-aminopiperidin-1-yl)methyl]benzamide
CID 61295537
(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 102977250

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The IUPAC name of 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride (CID 119910124) is 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride is Cl.NC1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The InChIKey is AXNCDVQIRANFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c13-11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(16)17;/h3-6,11H,1-2,7-9,13H2;1H.
What are the key properties of 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 119910124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).