2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline

C18H20N2O3 — CID 133413500

IUPAC2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline
SMILESO=[N+]([O-])c1ccccc1NC(CC1CCOC1)c1ccccc1
InChIInChI=1S/C18H20N2O3/c21-20(22)18-9-5-4-8-16(18)19-17(12-14-10-11-23-13-14)15-6-2-1-3-7-15/h1-9,14,17,19H,10-13H2
InChIKeyVWLPZCDBIDKCHZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.17
Rot. Bonds6

About 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline

2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline (PubChem CID 133413500) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline
PubChem CID133413500
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline
SMILESO=[N+]([O-])c1ccccc1NC(CC1CCOC1)c1ccccc1
InChIInChI=1S/C18H20N2O3/c21-20(22)18-9-5-4-8-16(18)19-17(12-14-10-11-23-13-14)15-6-2-1-3-7-15/h1-9,14,17,19H,10-13H2
InChIKeyVWLPZCDBIDKCHZ-UHFFFAOYSA-N
XLogP4.17
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.17
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'}

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Related Compounds

3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413535
5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413534
2-fluoro-6-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413488
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 133413478
(3S)-3-[[(1S)-2-[(3R)-oxolan-3-yl]-1-phenylethyl]amino]pyrrolidin-2-one
CID 124829415
N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133413514
3-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 126802466
[2-(oxolan-3-yl)-1-(4-phenylphenyl)ethyl]hydrazine
CID 105265974
N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
N-[2-(oxolan-3-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine
CID 133413518
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline?
The IUPAC name of 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline (CID 133413500) is 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline.
What is the SMILES notation for 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline?
The canonical SMILES for 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline is O=[N+]([O-])c1ccccc1NC(CC1CCOC1)c1ccccc1.
What is the InChIKey of 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline?
The InChIKey is VWLPZCDBIDKCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-20(22)18-9-5-4-8-16(18)19-17(12-14-10-11-23-13-14)15-6-2-1-3-7-15/h1-9,14,17,19H,10-13H2.
What are the key properties of 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline?
2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline has a molecular weight of 312.37 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline is sourced from PubChem (CID 133413500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).