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

C11H16IN3O2 — CID 106493472

IUPAC2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C11H16IN3O2/c1-7(2)10(6-13)14-8-3-4-11(15(16)17)9(12)5-8/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyMSWFXUJVXFEHNZ-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.59
Rot. Bonds5

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

2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine (PubChem CID 106493472) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
PubChem CID106493472
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C11H16IN3O2/c1-7(2)10(6-13)14-8-3-4-11(15(16)17)9(12)5-8/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyMSWFXUJVXFEHNZ-UHFFFAOYSA-N
XLogP2.59
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.59
H-Bond Donors ≤ 52
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

3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
CID 106493211
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
CID 103846785
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine (CID 106493472) is 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine is CC(C)C(CN)Nc1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine?
The InChIKey is MSWFXUJVXFEHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-7(2)10(6-13)14-8-3-4-11(15(16)17)9(12)5-8/h3-5,7,10,14H,6,13H2,1-2H3.
What are the key properties of 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine?
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine has a molecular weight of 349.17 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 106493472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).