[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine

C13H20N2O4 — CID 106450080

IUPAC[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
SMILESCC(C)COCCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-10(2)9-18-5-6-19-13-7-11(8-14)3-4-12(13)15(16)17/h3-4,7,10H,5-6,8-9,14H2,1-2H3
InChIKeyUMSFGQRONDLPJB-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.10
Rot. Bonds8

About [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine

[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine (PubChem CID 106450080) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
PubChem CID106450080
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
SMILESCC(C)COCCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-10(2)9-18-5-6-19-13-7-11(8-14)3-4-12(13)15(16)17/h3-4,7,10H,5-6,8-9,14H2,1-2H3
InChIKeyUMSFGQRONDLPJB-UHFFFAOYSA-N
XLogP2.10
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.10
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
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
CID 62116368
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
CID 107262316
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine?
The IUPAC name of [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine (CID 106450080) is [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine?
The canonical SMILES for [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine is CC(C)COCCOc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine?
The InChIKey is UMSFGQRONDLPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(2)9-18-5-6-19-13-7-11(8-14)3-4-12(13)15(16)17/h3-4,7,10H,5-6,8-9,14H2,1-2H3.
What are the key properties of [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine?
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine has a molecular weight of 268.31 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine is sourced from PubChem (CID 106450080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).