N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine

C18H23N3O3 — CID 120872158

IUPACN'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
SMILESNCCN(CCOc1cccc([N+](=O)[O-])c1)CCc1ccccc1
InChIInChI=1S/C18H23N3O3/c19-10-12-20(11-9-16-5-2-1-3-6-16)13-14-24-18-8-4-7-17(15-18)21(22)23/h1-8,15H,9-14,19H2
InChIKeyWYUOTIYLWACXRM-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds10

About N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine

N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine (PubChem CID 120872158) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
PubChem CID120872158
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
SMILESNCCN(CCOc1cccc([N+](=O)[O-])c1)CCc1ccccc1
InChIInChI=1S/C18H23N3O3/c19-10-12-20(11-9-16-5-2-1-3-6-16)13-14-24-18-8-4-7-17(15-18)21(22)23/h1-8,15H,9-14,19H2
InChIKeyWYUOTIYLWACXRM-UHFFFAOYSA-N
XLogP2.48
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
CID 57448093
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
N'-(2-methoxyethyl)-N'-(2-phenylethyl)ethane-1,2-diamine
CID 115869763
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
N'-[2-(4-nitropyrazol-1-yl)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872506
N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 66568364
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine (CID 120872158) is N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine is NCCN(CCOc1cccc([N+](=O)[O-])c1)CCc1ccccc1.
What is the InChIKey of N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
The InChIKey is WYUOTIYLWACXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-10-12-20(11-9-16-5-2-1-3-6-16)13-14-24-18-8-4-7-17(15-18)21(22)23/h1-8,15H,9-14,19H2.
What are the key properties of N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine?
N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine has a molecular weight of 329.40 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine is sourced from PubChem (CID 120872158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).