3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine

C16H26N2O3 — CID 63675527

IUPAC3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(c1ccc([N+](=O)[O-])c(OCC)c1)C(C)C
InChIInChI=1S/C16H26N2O3/c1-6-17-12(5)16(11(3)4)13-8-9-14(18(19)20)15(10-13)21-7-2/h8-12,16-17H,6-7H2,1-5H3
InChIKeyVVBFFCWIHUBUPZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.73
Rot. Bonds8

About 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine

3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine (PubChem CID 63675527) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine
PubChem CID63675527
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(c1ccc([N+](=O)[O-])c(OCC)c1)C(C)C
InChIInChI=1S/C16H26N2O3/c1-6-17-12(5)16(11(3)4)13-8-9-14(18(19)20)15(10-13)21-7-2/h8-12,16-17H,6-7H2,1-5H3
InChIKeyVVBFFCWIHUBUPZ-UHFFFAOYSA-N
XLogP3.73
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.73
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

2-(3-ethoxy-4-nitrophenyl)-N-ethylpentan-3-amine
CID 63675914
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-methyl-3-(4-nitro-3-propan-2-yloxyphenyl)pentan-2-amine
CID 83013252
N-ethyl-4-methyl-3-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554117
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine?
The IUPAC name of 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine (CID 63675527) is 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine.
What is the SMILES notation for 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine?
The canonical SMILES for 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine is CCNC(C)C(c1ccc([N+](=O)[O-])c(OCC)c1)C(C)C.
What is the InChIKey of 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine?
The InChIKey is VVBFFCWIHUBUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-6-17-12(5)16(11(3)4)13-8-9-14(18(19)20)15(10-13)21-7-2/h8-12,16-17H,6-7H2,1-5H3.
What are the key properties of 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine?
3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine has a molecular weight of 294.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine is sourced from PubChem (CID 63675527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).