[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine

C12H18N2O4 — CID 54958360

IUPAC[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
SMILESCC(C)OCCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(2)17-5-6-18-12-4-3-10(8-13)7-11(12)14(15)16/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyPPJVIKNHGBXWRF-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.86
Rot. Bonds7

About [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine

[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine (PubChem CID 54958360) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
PubChem CID54958360
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
SMILESCC(C)OCCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9(2)17-5-6-18-12-4-3-10(8-13)7-11(12)14(15)16/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyPPJVIKNHGBXWRF-UHFFFAOYSA-N
XLogP1.86
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
CID 60891665
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61489699
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine?
The IUPAC name of [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine (CID 54958360) is [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine.
What is the SMILES notation for [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine?
The canonical SMILES for [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine is CC(C)OCCOc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine?
The InChIKey is PPJVIKNHGBXWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2)17-5-6-18-12-4-3-10(8-13)7-11(12)14(15)16/h3-4,7,9H,5-6,8,13H2,1-2H3.
What are the key properties of [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine?
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine has a molecular weight of 254.29 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine is sourced from PubChem (CID 54958360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).