3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane

C13H22IN — CID 145450537

IUPAC3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane
SMILESCC.Cc1ccc(CCCNI)c(C)c1
InChIInChI=1S/C11H16IN.C2H6/c1-9-5-6-11(10(2)8-9)4-3-7-13-12;1-2/h5-6,8,13H,3-4,7H2,1-2H3;1-2H3
InChIKeyINJRBBWEZWFZTG-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.20
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane

3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane (PubChem CID 145450537) has the molecular formula C13H22IN and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane
PubChem CID145450537
Molecular FormulaC13H22IN
Molecular Weight319.23 g/mol
Exact Mass319.08
IUPAC Name3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane
SMILESCC.Cc1ccc(CCCNI)c(C)c1
InChIInChI=1S/C11H16IN.C2H6/c1-9-5-6-11(10(2)8-9)4-3-7-13-12;1-2/h5-6,8,13H,3-4,7H2,1-2H3;1-2H3
InChIKeyINJRBBWEZWFZTG-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-6-(2,4-dimethylphenyl)hexan-1-amine
CID 65308446
2-(2,4-dimethylphenyl)-N-ethylethanamine
CID 62801673
12-(2,4-dimethylphenyl)dodecan-1-amine
CID 70565754
2-(2,4-dimethylphenyl)-N-iodo-N-methylethanamine
CID 166117253
N-[3-(2,4-dimethylphenyl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 24550071
2-bromo-N-[2-(2,4-dimethylphenyl)ethyl]acetamide
CID 82109034
2-(2,4-dimethylphenyl)-N-(methoxymethyl)ethanamine
CID 115258819
1-hept-6-enyl-2,4-dimethylbenzene
CID 91041017
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
N-[3-(2,4-dimethylphenyl)propyl]furan-3-carboxamide
CID 24532417
1-(4,4-dimethylhex-1-en-2-yl)-2-[3-(2,4-dimethylphenyl)propyl]hydrazine
CID 137383468
1,2,4-trimethylbenzene
CID 7247

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane (CID 145450537) is 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane is CC.Cc1ccc(CCCNI)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane?
The InChIKey is INJRBBWEZWFZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN.C2H6/c1-9-5-6-11(10(2)8-9)4-3-7-13-12;1-2/h5-6,8,13H,3-4,7H2,1-2H3;1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane?
3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane has a molecular weight of 319.23 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-iodopropan-1-amine;ethane is sourced from PubChem (CID 145450537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).