1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine

C11H17IN2 — CID 130588894

IUPAC1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine
SMILESCc1cc(I)ccc1NCC(C)(C)N
InChIInChI=1S/C11H17IN2/c1-8-6-9(12)4-5-10(8)14-7-11(2,3)13/h4-6,14H,7,13H2,1-3H3
InChIKeyQUQILWSOFRRRQE-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.75
Rot. Bonds3

About 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine

1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine (PubChem CID 130588894) has the molecular formula C11H17IN2 and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine
PubChem CID130588894
Molecular FormulaC11H17IN2
Molecular Weight304.18 g/mol
Exact Mass304.04
IUPAC Name1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine
SMILESCc1cc(I)ccc1NCC(C)(C)N
InChIInChI=1S/C11H17IN2/c1-8-6-9(12)4-5-10(8)14-7-11(2,3)13/h4-6,14H,7,13H2,1-3H3
InChIKeyQUQILWSOFRRRQE-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine (CID 130588894) is 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine is Cc1cc(I)ccc1NCC(C)(C)N.
What is the InChIKey of 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine?
The InChIKey is QUQILWSOFRRRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2/c1-8-6-9(12)4-5-10(8)14-7-11(2,3)13/h4-6,14H,7,13H2,1-3H3.
What are the key properties of 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine?
1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine has a molecular weight of 304.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-iodo-2-methylphenyl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 130588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).