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

C11H16IN3O2 — CID 66094909

IUPACN-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H16IN3O2/c1-14(2)7-3-6-13-11-5-4-9(15(16)17)8-10(11)12/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyYMUUGRSQUXEMBF-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.56
Rot. Bonds6

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

N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 66094909) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID66094909
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC NameN-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H16IN3O2/c1-14(2)7-3-6-13-11-5-4-9(15(16)17)8-10(11)12/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyYMUUGRSQUXEMBF-UHFFFAOYSA-N
XLogP2.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2-iodo-4-nitro-N-octylaniline
CID 115568882
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol
CID 106145416
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550
CID 90108088
CID 90108088
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531

Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (CID 66094909) is N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is YMUUGRSQUXEMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-14(2)7-3-6-13-11-5-4-9(15(16)17)8-10(11)12/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 349.17 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 66094909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).