N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine

C11H16IN3O2 — CID 66093913

IUPACN'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H16IN3O2/c1-2-5-13-6-7-14-11-4-3-9(15(16)17)8-10(11)12/h3-4,8,13-14H,2,5-7H2,1H3
InChIKeyUMEJIGMJWZTNRG-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.61
Rot. Bonds7

About N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine

N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine (PubChem CID 66093913) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
PubChem CID66093913
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC NameN'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H16IN3O2/c1-2-5-13-6-7-14-11-4-3-9(15(16)17)8-10(11)12/h3-4,8,13-14H,2,5-7H2,1H3
InChIKeyUMEJIGMJWZTNRG-UHFFFAOYSA-N
XLogP2.61
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodo-4-nitro-N-octylaniline
CID 115568882
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 66095940
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
CID 90108088
CID 90108088
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 114468800
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid
CID 66095105
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550

Frequently Asked Questions

What is the IUPAC name of N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine?
The IUPAC name of N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine (CID 66093913) is N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine?
The canonical SMILES for N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine is CCCNCCNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine?
The InChIKey is UMEJIGMJWZTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-2-5-13-6-7-14-11-4-3-9(15(16)17)8-10(11)12/h3-4,8,13-14H,2,5-7H2,1H3.
What are the key properties of N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine?
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine has a molecular weight of 349.17 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 66093913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).