[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine

C14H20ClN3O3 — CID 115963817

IUPAC[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C14H20ClN3O3/c1-21-13-4-5-17(12(7-13)8-16)9-10-2-3-11(15)6-14(10)18(19)20/h2-3,6,12-13H,4-5,7-9,16H2,1H3
InChIKeyYHXHIXMINMZKJY-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.19
Rot. Bonds5

About [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine

[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine (PubChem CID 115963817) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
PubChem CID115963817
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C14H20ClN3O3/c1-21-13-4-5-17(12(7-13)8-16)9-10-2-3-11(15)6-14(10)18(19)20/h2-3,6,12-13H,4-5,7-9,16H2,1H3
InChIKeyYHXHIXMINMZKJY-UHFFFAOYSA-N
XLogP2.19
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963575
[1-[(3-chloro-4-pyridinyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622776
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662
[4-methoxy-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine;hydrochloride
CID 120843729
[1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622737
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
[4-methoxy-1-[1-(2-nitrophenyl)ethyl]piperidin-2-yl]methanamine
CID 115963082
[4-methoxy-1-[(4-trimethylsilylphenyl)methyl]piperidin-2-yl]methanamine
CID 103438223
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
[1-[(5-fluoro-2-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442070

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The IUPAC name of [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine (CID 115963817) is [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine.
What is the SMILES notation for [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The canonical SMILES for [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine is COC1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
The InChIKey is YHXHIXMINMZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-21-13-4-5-17(12(7-13)8-16)9-10-2-3-11(15)6-14(10)18(19)20/h2-3,6,12-13H,4-5,7-9,16H2,1H3.
What are the key properties of [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine?
[1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine has a molecular weight of 313.79 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine is sourced from PubChem (CID 115963817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).