N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine

C12H18N2O4 — CID 80743291

IUPACN-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-4-13-5-6-18-12-8-10(14(15)16)7-11(9-12)17-2/h7-9,13H,3-6H2,1-2H3
InChIKeyLFRBQFMKLAXGPZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.98
Rot. Bonds8

About N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine

N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine (PubChem CID 80743291) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
PubChem CID80743291
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-3-4-13-5-6-18-12-8-10(14(15)16)7-11(9-12)17-2/h7-9,13H,3-6H2,1-2H3
InChIKeyLFRBQFMKLAXGPZ-UHFFFAOYSA-N
XLogP1.98
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.98
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

N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
CID 80743431
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
N,N-diethyl-2-(3-methoxy-5-nitrophenoxy)ethanamine
CID 142721432
N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
CID 112649693
N-[2-(3,5-dimethoxyphenoxy)ethyl]butan-1-amine
CID 62597582
N-ethyl-2-(3-fluoro-5-nitrophenoxy)ethanamine
CID 62347822
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
CID 106668987
N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
CID 63677945

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine (CID 80743291) is N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine is CCCNCCOc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine?
The InChIKey is LFRBQFMKLAXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-13-5-6-18-12-8-10(14(15)16)7-11(9-12)17-2/h7-9,13H,3-6H2,1-2H3.
What are the key properties of N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine?
N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine has a molecular weight of 254.29 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 80743291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).