2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline

C16H18N2O3 — CID 43785458

IUPAC2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccccc1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-12(2)21-16-10-6-3-7-13(16)11-17-14-8-4-5-9-15(14)18(19)20/h3-10,12,17H,11H2,1-2H3
InChIKeyRHLKLBUCISAJBR-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.99
Rot. Bonds6

About 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline

2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 43785458) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
PubChem CID43785458
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccccc1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-12(2)21-16-10-6-3-7-13(16)11-17-14-8-4-5-9-15(14)18(19)20/h3-10,12,17H,11H2,1-2H3
InChIKeyRHLKLBUCISAJBR-UHFFFAOYSA-N
XLogP3.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.99
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

N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785388
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 60538847
2-nitro-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150872
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
CID 62744008
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133375415
N-(2-methylbutyl)-2-nitroaniline
CID 43718114

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline (CID 43785458) is 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline is CC(C)Oc1ccccc1CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is RHLKLBUCISAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(2)21-16-10-6-3-7-13(16)11-17-14-8-4-5-9-15(14)18(19)20/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 286.33 g/mol, XLogP of 3.99, 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-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 43785458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).