2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine

C13H21N3O3 — CID 65193051

IUPAC2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
SMILESCCCC(CN)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H21N3O3/c1-3-5-11(9-14)15-10-6-7-12(16(17)18)13(8-10)19-4-2/h6-8,11,15H,3-5,9,14H2,1-2H3
InChIKeyFYGPCSHWZUTHAX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.53
Rot. Bonds8

About 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine

2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine (PubChem CID 65193051) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
PubChem CID65193051
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
SMILESCCCC(CN)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H21N3O3/c1-3-5-11(9-14)15-10-6-7-12(16(17)18)13(8-10)19-4-2/h6-8,11,15H,3-5,9,14H2,1-2H3
InChIKeyFYGPCSHWZUTHAX-UHFFFAOYSA-N
XLogP2.53
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
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(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 63887031
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine?
The IUPAC name of 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine (CID 65193051) is 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine.
What is the SMILES notation for 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine?
The canonical SMILES for 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine is CCCC(CN)Nc1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine?
The InChIKey is FYGPCSHWZUTHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-5-11(9-14)15-10-6-7-12(16(17)18)13(8-10)19-4-2/h6-8,11,15H,3-5,9,14H2,1-2H3.
What are the key properties of 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine?
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine is sourced from PubChem (CID 65193051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).