N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine

C16H25IN2 — CID 65074070

IUPACN-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2ccc(I)cc2C)CC1
InChIInChI=1S/C16H25IN2/c1-3-9-19-10-4-5-15(8-11-19)18-16-7-6-14(17)12-13(16)2/h6-7,12,15,18H,3-5,8-11H2,1-2H3
InChIKeyGTZWYMLAIONYQZ-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.28
Rot. Bonds4

About N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine

N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine (PubChem CID 65074070) has the molecular formula C16H25IN2 and a molecular weight of 372.29 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine
PubChem CID65074070
Molecular FormulaC16H25IN2
Molecular Weight372.29 g/mol
Exact Mass372.11
IUPAC NameN-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2ccc(I)cc2C)CC1
InChIInChI=1S/C16H25IN2/c1-3-9-19-10-4-5-15(8-11-19)18-16-7-6-14(17)12-13(16)2/h6-7,12,15,18H,3-5,8-11H2,1-2H3
InChIKeyGTZWYMLAIONYQZ-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.28
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 N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine?
The IUPAC name of N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine (CID 65074070) is N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine is CCCN1CCCC(Nc2ccc(I)cc2C)CC1.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine?
The InChIKey is GTZWYMLAIONYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN2/c1-3-9-19-10-4-5-15(8-11-19)18-16-7-6-14(17)12-13(16)2/h6-7,12,15,18H,3-5,8-11H2,1-2H3.
What are the key properties of N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine?
N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine has a molecular weight of 372.29 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-1-propylazepan-4-amine is sourced from PubChem (CID 65074070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).