(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine

C16H18INO — CID 10338938

IUPAC(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C16H18INO/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyBAEJWAJUFOTUFW-INIZCTEOSA-N
MW367.23 g/mol
LogP4.02
Rot. Bonds6

About (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine

(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine (PubChem CID 10338938) has the molecular formula C16H18INO and a molecular weight of 367.23 g/mol. Its IUPAC name is (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
PubChem CID10338938
Molecular FormulaC16H18INO
Molecular Weight367.23 g/mol
Exact Mass367.04
IUPAC Name(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C16H18INO/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyBAEJWAJUFOTUFW-INIZCTEOSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
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 (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine (CID 10338938) is (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine is CNCC[C@H](Oc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is BAEJWAJUFOTUFW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18INO/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine?
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 367.23 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 10338938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).