N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine

C14H22N2O4 — CID 80743431

IUPACN-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-5-15-6-7-19-13-8-12(16(17)18)9-14(10-13)20-11(2)3/h8-11,15H,4-7H2,1-3H3
InChIKeyONVUEZUFPYQXLM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.76
Rot. Bonds9

About N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine

N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine (PubChem CID 80743431) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
PubChem CID80743431
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-4-5-15-6-7-19-13-8-12(16(17)18)9-14(10-13)20-11(2)3/h8-11,15H,4-7H2,1-3H3
InChIKeyONVUEZUFPYQXLM-UHFFFAOYSA-N
XLogP2.76
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.76
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'}

Analyze N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
CID 80743291
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
CID 112649693
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-ethyl-2-(3-fluoro-5-nitrophenoxy)ethanamine
CID 62347822
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine (CID 80743431) is N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine is CCCNCCOc1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine?
The InChIKey is ONVUEZUFPYQXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-5-15-6-7-19-13-8-12(16(17)18)9-14(10-13)20-11(2)3/h8-11,15H,4-7H2,1-3H3.
What are the key properties of N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine?
N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine has a molecular weight of 282.34 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 80743431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).