N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine

C13H20IN3O2 — CID 79661768

IUPACN'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H20IN3O2/c1-4-16(9-13(2,3)8-15)12-6-5-10(17(18)19)7-11(12)14/h5-7H,4,8-9,15H2,1-3H3
InChIKeyOLQAKPFFEGCQKP-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.01
Rot. Bonds6

About N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine

N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine (PubChem CID 79661768) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
PubChem CID79661768
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC NameN'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H20IN3O2/c1-4-16(9-13(2,3)8-15)12-6-5-10(17(18)19)7-11(12)14/h5-7H,4,8-9,15H2,1-3H3
InChIKeyOLQAKPFFEGCQKP-UHFFFAOYSA-N
XLogP3.01
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
1-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 79389473
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661125
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
N'-ethyl-2,2-dimethyl-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79662020
2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-5-(trifluoromethyl)benzonitrile
CID 79665659
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661
N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 106891844
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79665482

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine (CID 79661768) is N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine is CCN(CC(C)(C)CN)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine?
The InChIKey is OLQAKPFFEGCQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-4-16(9-13(2,3)8-15)12-6-5-10(17(18)19)7-11(12)14/h5-7H,4,8-9,15H2,1-3H3.
What are the key properties of N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine?
N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine has a molecular weight of 377.23 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 79661768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).