(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine

C12H18IN — CID 6603875

IUPAC(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N[C@@H](C)Cc1ccc(I)cc1
InChIInChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyISEHJSHTIVKELA-JTQLQIEISA-N
MW303.19 g/mol
LogP3.22
Rot. Bonds4

About (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine

(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine (PubChem CID 6603875) has the molecular formula C12H18IN and a molecular weight of 303.19 g/mol. Its IUPAC name is (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine
PubChem CID6603875
Molecular FormulaC12H18IN
Molecular Weight303.19 g/mol
Exact Mass303.05
IUPAC Name(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N[C@@H](C)Cc1ccc(I)cc1
InChIInChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyISEHJSHTIVKELA-JTQLQIEISA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-diiodophenyl)-N-propan-2-ylpropan-2-amine
CID 19086495
1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
CID 171150478
N-propan-2-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-amine
CID 82262476
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
2-[(4-iodophenyl)methyl]-3-methyl-N-propan-2-ylbutan-1-amine
CID 65489905
1-[4-(2-methylprop-2-enoxy)phenyl]-N-propan-2-ylpropan-2-amine
CID 82262496
2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83139224
[(2S)-1-(4-iodophenyl)propan-2-yl]-propan-2-ylazanium
CID 6919054
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropan-2-amine
CID 82262479
1-(4-iodophenyl)-3,4-dimethylpentan-2-amine
CID 115864367
N-[(1S)-1-cyclopentylethyl]-1-(4-fluorophenyl)propan-2-amine
CID 104979804
1-(4-chlorophenyl)-N-(1-cyclobutylethyl)propan-2-amine
CID 103779090

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine?
The IUPAC name of (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine (CID 6603875) is (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine?
The canonical SMILES for (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine is CC(C)N[C@@H](C)Cc1ccc(I)cc1.
What is the InChIKey of (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine?
The InChIKey is ISEHJSHTIVKELA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine?
(2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine has a molecular weight of 303.19 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 6603875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).