N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

C14H22IN3O2 — CID 79661125

IUPACN'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22IN3O2/c1-4-7-17(10-14(2,3)9-16)12-6-5-11(15)8-13(12)18(19)20/h5-6,8H,4,7,9-10,16H2,1-3H3
InChIKeyKSOYVIMZTLIFJT-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.40
Rot. Bonds7

About N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (PubChem CID 79661125) has the molecular formula C14H22IN3O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
PubChem CID79661125
Molecular FormulaC14H22IN3O2
Molecular Weight391.25 g/mol
Exact Mass391.08
IUPAC NameN'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22IN3O2/c1-4-7-17(10-14(2,3)9-16)12-6-5-11(15)8-13(12)18(19)20/h5-6,8H,4,7,9-10,16H2,1-3H3
InChIKeyKSOYVIMZTLIFJT-UHFFFAOYSA-N
XLogP3.40
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595
N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79665675
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
6-N-(3-amino-2,2-dimethylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 79816318
N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
CID 79661768
N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 106891844
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
2,2-dimethyl-N'-(4-methyl-3-nitro-2-pyridinyl)-N'-propylpropane-1,3-diamine
CID 79662279
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917

Frequently Asked Questions

What is the IUPAC name of N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The IUPAC name of N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (CID 79661125) is N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The canonical SMILES for N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is CCCN(CC(C)(C)CN)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The InChIKey is KSOYVIMZTLIFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3O2/c1-4-7-17(10-14(2,3)9-16)12-6-5-11(15)8-13(12)18(19)20/h5-6,8H,4,7,9-10,16H2,1-3H3.
What are the key properties of N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine has a molecular weight of 391.25 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79661125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).