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

C13H19N3O3 — CID 102966676

IUPAC1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
SMILESCC1CCN(Cc2ccc([N+](=O)[O-])c(N)c2)CC1O
InChIInChI=1S/C13H19N3O3/c1-9-4-5-15(8-13(9)17)7-10-2-3-12(16(18)19)11(14)6-10/h2-3,6,9,13,17H,4-5,7-8,14H2,1H3
InChIKeyIJGUWXHZFOIYHN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds3

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

1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol (PubChem CID 102966676) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
PubChem CID102966676
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
SMILESCC1CCN(Cc2ccc([N+](=O)[O-])c(N)c2)CC1O
InChIInChI=1S/C13H19N3O3/c1-9-4-5-15(8-13(9)17)7-10-2-3-12(16(18)19)11(14)6-10/h2-3,6,9,13,17H,4-5,7-8,14H2,1H3
InChIKeyIJGUWXHZFOIYHN-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-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
CID 103538648
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-4-ol
CID 62244985
1-benzyl-5-methyl-4-nitroazepan-3-ol
CID 11680540
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
4-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 103898354
1-[(3-amino-5-bromophenyl)methyl]-4-methylpiperidin-3-ol
CID 103350030

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
The IUPAC name of 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol (CID 102966676) is 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
The canonical SMILES for 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol is CC1CCN(Cc2ccc([N+](=O)[O-])c(N)c2)CC1O.
What is the InChIKey of 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
The InChIKey is IJGUWXHZFOIYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-4-5-15(8-13(9)17)7-10-2-3-12(16(18)19)11(14)6-10/h2-3,6,9,13,17H,4-5,7-8,14H2,1H3.
What are the key properties of 1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol?
1-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-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-[(3-amino-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 102966676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).