2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine

C11H17N3O3 — CID 80742783

IUPAC2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
SMILESCCOc1cc(NC(C)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-3-17-11-5-9(13-8(2)7-12)4-10(6-11)14(15)16/h4-6,8,13H,3,7,12H2,1-2H3
InChIKeyCBGNKVPATSSYCE-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.75
Rot. Bonds6

About 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine

2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine (PubChem CID 80742783) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
PubChem CID80742783
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
SMILESCCOc1cc(NC(C)CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-3-17-11-5-9(13-8(2)7-12)4-10(6-11)14(15)16/h4-6,8,13H,3,7,12H2,1-2H3
InChIKeyCBGNKVPATSSYCE-UHFFFAOYSA-N
XLogP1.75
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.75
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-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 80731660
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine (CID 80742783) is 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine is CCOc1cc(NC(C)CN)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine?
The InChIKey is CBGNKVPATSSYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-17-11-5-9(13-8(2)7-12)4-10(6-11)14(15)16/h4-6,8,13H,3,7,12H2,1-2H3.
What are the key properties of 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine?
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine has a molecular weight of 239.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 80742783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).