N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine

C13H20IN — CID 79830111

IUPACN-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1ccc(I)cc1
InChIInChI=1S/C13H20IN/c1-4-15-10-9-13(2,3)11-5-7-12(14)8-6-11/h5-8,15H,4,9-10H2,1-3H3
InChIKeyKSBIKUJIBWDDJD-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.57
Rot. Bonds5

About N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine

N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine (PubChem CID 79830111) has the molecular formula C13H20IN and a molecular weight of 317.21 g/mol. Its IUPAC name is N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine
PubChem CID79830111
Molecular FormulaC13H20IN
Molecular Weight317.21 g/mol
Exact Mass317.06
IUPAC NameN-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1ccc(I)cc1
InChIInChI=1S/C13H20IN/c1-4-15-10-9-13(2,3)11-5-7-12(14)8-6-11/h5-8,15H,4,9-10H2,1-3H3
InChIKeyKSBIKUJIBWDDJD-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.57
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'}

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Related Compounds

N-ethyl-3-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79830560
3-(4-bromophenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829851
N-ethyl-3-methyl-3-(4-propan-2-ylphenyl)butan-1-amine
CID 79830405
3-(4-iodophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830112
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830298
N-ethyl-3,3-dimethyl-5-[4-(2-methylbutan-2-yl)phenyl]pentan-1-amine
CID 66260373
N-ethyl-3-(5-ethylfuran-2-yl)-3-methylbutan-1-amine
CID 79830952
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830115
1-iodo-4-(3-methylpentan-3-yl)benzene
CID 170407993
N-ethyl-3-(5-ethylthiophen-2-yl)-3-methylbutan-1-amine
CID 79830389
N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81021760
4-(ethylamino)-2,2-diphenylbutanal
CID 167198671

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine?
The IUPAC name of N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine (CID 79830111) is N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine?
The canonical SMILES for N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine is CCNCCC(C)(C)c1ccc(I)cc1.
What is the InChIKey of N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine?
The InChIKey is KSBIKUJIBWDDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN/c1-4-15-10-9-13(2,3)11-5-7-12(14)8-6-11/h5-8,15H,4,9-10H2,1-3H3.
What are the key properties of N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine?
N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine has a molecular weight of 317.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-iodophenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79830111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).