N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine

C11H17N3O2 — CID 66568364

IUPACN'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCCN(CCN)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c1-2-13(7-6-12)9-10-4-3-5-11(8-10)14(15)16/h3-5,8H,2,6-7,9,12H2,1H3
InChIKeyUTKPPZARSATDLH-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.38
Rot. Bonds6

About N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine

N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine (PubChem CID 66568364) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
PubChem CID66568364
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCCN(CCN)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c1-2-13(7-6-12)9-10-4-3-5-11(8-10)14(15)16/h3-5,8H,2,6-7,9,12H2,1H3
InChIKeyUTKPPZARSATDLH-UHFFFAOYSA-N
XLogP1.38
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.38
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-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 65227283
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol
CID 62014876
N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872158
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine (CID 66568364) is N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine is CCN(CCN)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
The InChIKey is UTKPPZARSATDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-13(7-6-12)9-10-4-3-5-11(8-10)14(15)16/h3-5,8H,2,6-7,9,12H2,1H3.
What are the key properties of N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine?
N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine has a molecular weight of 223.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 66568364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).