N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine

C16H22N2O3 — CID 102896886

IUPACN-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C16H22N2O3/c19-18(20)14-5-3-13(4-6-14)11-17-12-15-7-10-16(21-15)8-1-2-9-16/h3-6,15,17H,1-2,7-12H2
InChIKeyYXKREJQWWKFSGJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.18
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine

N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine (PubChem CID 102896886) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
PubChem CID102896886
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCC3(CCCC3)O2)cc1
InChIInChI=1S/C16H22N2O3/c19-18(20)14-5-3-13(4-6-14)11-17-12-15-7-10-16(21-15)8-1-2-9-16/h3-6,15,17H,1-2,7-12H2
InChIKeyYXKREJQWWKFSGJ-UHFFFAOYSA-N
XLogP3.18
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-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-(1-oxaspiro[4.5]decan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 102896758
1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 81101193
5-[[(4-nitrophenyl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103239714
N-[(3-ethylthiophen-2-yl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897512
N-[(2-methylphenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896894
N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896978
1-(5,5-dimethyloxolan-2-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
CID 116521375
1-(4-ethylmorpholin-2-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 78946835
1-(1-oxaspiro[4.4]nonan-2-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 102897479
4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 102898695
2,2-dimethyl-N-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 79831906
1-(5,5-dimethyloxolan-2-yl)-N-[(2-nitrophenyl)methyl]methanamine
CID 116521381

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine (CID 102896886) is N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine is O=[N+]([O-])c1ccc(CNCC2CCC3(CCCC3)O2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
The InChIKey is YXKREJQWWKFSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-18(20)14-5-3-13(4-6-14)11-17-12-15-7-10-16(21-15)8-1-2-9-16/h3-6,15,17H,1-2,7-12H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine has a molecular weight of 290.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine is sourced from PubChem (CID 102896886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).