1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol

C13H19N3O3 — CID 114681747

IUPAC1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2ccc(N)c([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C13H19N3O3/c1-9-7-15(5-4-13(9)17)8-10-2-3-11(14)12(6-10)16(18)19/h2-3,6,9,13,17H,4-5,7-8,14H2,1H3
InChIKeyAATLNKGWZUQUOG-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds3

About 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol

1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol (PubChem CID 114681747) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
PubChem CID114681747
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2ccc(N)c([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C13H19N3O3/c1-9-7-15(5-4-13(9)17)8-10-2-3-11(14)12(6-10)16(18)19/h2-3,6,9,13,17H,4-5,7-8,14H2,1H3
InChIKeyAATLNKGWZUQUOG-UHFFFAOYSA-N
XLogP1.38
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 102966676
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
4-[(2-ethylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182229
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-[[3-(aminomethyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114678032
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 174398302
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
[4-[(3-methylpiperidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 55051092

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
The IUPAC name of 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol (CID 114681747) is 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol is CC1CN(Cc2ccc(N)c([N+](=O)[O-])c2)CCC1O.
What is the InChIKey of 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
The InChIKey is AATLNKGWZUQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-7-15(5-4-13(9)17)8-10-2-3-11(14)12(6-10)16(18)19/h2-3,6,9,13,17H,4-5,7-8,14H2,1H3.
What are the key properties of 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol has a molecular weight of 265.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 114681747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).