2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine

C14H22IN3O2 — CID 66066470

IUPAC2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22IN3O2/c1-10(2)7-12(9-17(3)4)16-13-6-5-11(15)8-14(13)18(19)20/h5-6,8,10,12,16H,7,9H2,1-4H3
InChIKeyZUCAHLUZCVWSAW-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.59
Rot. Bonds7

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

2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 66066470) has the molecular formula C14H22IN3O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID66066470
Molecular FormulaC14H22IN3O2
Molecular Weight391.25 g/mol
Exact Mass391.08
IUPAC Name2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22IN3O2/c1-10(2)7-12(9-17(3)4)16-13-6-5-11(15)8-14(13)18(19)20/h5-6,8,10,12,16H,7,9H2,1-4H3
InChIKeyZUCAHLUZCVWSAW-UHFFFAOYSA-N
XLogP3.59
TPSA58.41 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 ≤ 53.59
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

2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 103591616
2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 66099657
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
3-N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80783851
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
1-N,1-N,4-trimethyl-2-N-(4-methyl-5-nitro-2-pyridinyl)pentane-1,2-diamine
CID 79173449
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 66066470) is 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine is CC(C)CC(CN(C)C)Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is ZUCAHLUZCVWSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3O2/c1-10(2)7-12(9-17(3)4)16-13-6-5-11(15)8-14(13)18(19)20/h5-6,8,10,12,16H,7,9H2,1-4H3.
What are the key properties of 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 391.25 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 66066470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).