2-(3-ethoxy-4-nitrophenyl)pentan-3-amine

C13H20N2O3 — CID 63678381

IUPAC2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
SMILESCCOc1cc(C(C)C(N)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-11(14)9(3)10-6-7-12(15(16)17)13(8-10)18-5-2/h6-9,11H,4-5,14H2,1-3H3
InChIKeyQSCKSFJBEAILIY-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.83
Rot. Bonds6

About 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine

2-(3-ethoxy-4-nitrophenyl)pentan-3-amine (PubChem CID 63678381) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
PubChem CID63678381
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
SMILESCCOc1cc(C(C)C(N)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-11(14)9(3)10-6-7-12(15(16)17)13(8-10)18-5-2/h6-9,11H,4-5,14H2,1-3H3
InChIKeyQSCKSFJBEAILIY-UHFFFAOYSA-N
XLogP2.83
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
2-(3-ethoxy-4-nitrophenyl)-N-ethylpentan-3-amine
CID 63675914
5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
CID 115500757
3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine
CID 63675527
2-(4-nitro-3-propoxyphenyl)pentan-3-ol
CID 55233757
1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115318081
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine
CID 63677767
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine?
The IUPAC name of 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine (CID 63678381) is 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine.
What is the SMILES notation for 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine?
The canonical SMILES for 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine is CCOc1cc(C(C)C(N)CC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine?
The InChIKey is QSCKSFJBEAILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-11(14)9(3)10-6-7-12(15(16)17)13(8-10)18-5-2/h6-9,11H,4-5,14H2,1-3H3.
What are the key properties of 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine?
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine has a molecular weight of 252.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitrophenyl)pentan-3-amine is sourced from PubChem (CID 63678381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).