3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine

C13H19ClIN — CID 65491139

IUPAC3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1ccc(I)cc1
InChIInChI=1S/C13H19ClIN/c1-11(2)16(9-3-8-14)10-12-4-6-13(15)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChIKeyHCQMPUMAEZZBJG-UHFFFAOYSA-N
MW351.66 g/mol
LogP4.13
Rot. Bonds6

About 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine

3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 65491139) has the molecular formula C13H19ClIN and a molecular weight of 351.66 g/mol. Its IUPAC name is 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID65491139
Molecular FormulaC13H19ClIN
Molecular Weight351.66 g/mol
Exact Mass351.03
IUPAC Name3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1ccc(I)cc1
InChIInChI=1S/C13H19ClIN/c1-11(2)16(9-3-8-14)10-12-4-6-13(15)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChIKeyHCQMPUMAEZZBJG-UHFFFAOYSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.66
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine (CID 65491139) is 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCCl)Cc1ccc(I)cc1.
What is the InChIKey of 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is HCQMPUMAEZZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClIN/c1-11(2)16(9-3-8-14)10-12-4-6-13(15)7-5-12/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine?
3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 351.66 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 65491139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).