2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline

C13H19N3O3 — CID 79708090

IUPAC2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCC1CCNCC1
InChIInChI=1S/C13H19N3O3/c1-19-13-8-11(16(17)18)2-3-12(13)15-9-10-4-6-14-7-5-10/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyMYSXJKYLWVQZTN-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.01
Rot. Bonds5

About 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline

2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 79708090) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID79708090
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCC1CCNCC1
InChIInChI=1S/C13H19N3O3/c1-19-13-8-11(16(17)18)2-3-12(13)15-9-10-4-6-14-7-5-10/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyMYSXJKYLWVQZTN-UHFFFAOYSA-N
XLogP2.01
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029592
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
N-(2-methoxy-4-nitrophenyl)-N'-(piperidine-4-carbonyl)oxamide
CID 108513058
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
N-[(1,1-dioxothian-4-yl)methyl]-2-methyl-4-nitroaniline
CID 122132245
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline (CID 79708090) is 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline is COc1cc([N+](=O)[O-])ccc1NCC1CCNCC1.
What is the InChIKey of 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is MYSXJKYLWVQZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-13-8-11(16(17)18)2-3-12(13)15-9-10-4-6-14-7-5-10/h2-3,8,10,14-15H,4-7,9H2,1H3.
What are the key properties of 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline?
2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 265.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 79708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).