[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine

C11H16N2O4 — CID 62116550

IUPAC[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
SMILESCOCCCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-16-5-2-6-17-11-7-9(8-12)3-4-10(11)13(14)15/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyKTNRSJNLYBCHKR-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.47
Rot. Bonds7

About [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine

[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine (PubChem CID 62116550) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
PubChem CID62116550
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
SMILESCOCCCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-16-5-2-6-17-11-7-9(8-12)3-4-10(11)13(14)15/h3-4,7H,2,5-6,8,12H2,1H3
InChIKeyKTNRSJNLYBCHKR-UHFFFAOYSA-N
XLogP1.47
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.47
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

[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
CID 62116368
3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
CID 62325659

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine?
The IUPAC name of [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine (CID 62116550) is [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine?
The canonical SMILES for [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine is COCCCOc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine?
The InChIKey is KTNRSJNLYBCHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-16-5-2-6-17-11-7-9(8-12)3-4-10(11)13(14)15/h3-4,7H,2,5-6,8,12H2,1H3.
What are the key properties of [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine?
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine has a molecular weight of 240.26 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropoxy)-4-nitrophenyl]methanamine is sourced from PubChem (CID 62116550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).