4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline

C14H21N3O3 — CID 63971044

IUPAC4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
SMILESCOCC1CCN(Cc2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O3/c1-20-10-11-4-6-16(7-5-11)9-12-2-3-13(15)14(8-12)17(18)19/h2-3,8,11H,4-7,9-10,15H2,1H3
InChIKeyBFVKESKKSBMHHM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.04
Rot. Bonds5

About 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline

4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline (PubChem CID 63971044) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
PubChem CID63971044
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
SMILESCOCC1CCN(Cc2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O3/c1-20-10-11-4-6-16(7-5-11)9-12-2-3-13(15)14(8-12)17(18)19/h2-3,8,11H,4-7,9-10,15H2,1H3
InChIKeyBFVKESKKSBMHHM-UHFFFAOYSA-N
XLogP2.04
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
4-[(2-ethylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182229
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline?
The IUPAC name of 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline (CID 63971044) is 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline?
The canonical SMILES for 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline is COCC1CCN(Cc2ccc(N)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline?
The InChIKey is BFVKESKKSBMHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-20-10-11-4-6-16(7-5-11)9-12-2-3-13(15)14(8-12)17(18)19/h2-3,8,11H,4-7,9-10,15H2,1H3.
What are the key properties of 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline?
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline is sourced from PubChem (CID 63971044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).