1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine

C15H23IN2 — CID 65074024

IUPAC1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine
SMILESCCN1CCCC(Nc2ccc(I)cc2C)CC1
InChIInChI=1S/C15H23IN2/c1-3-18-9-4-5-14(8-10-18)17-15-7-6-13(16)11-12(15)2/h6-7,11,14,17H,3-5,8-10H2,1-2H3
InChIKeyLHRXVKAKBKZNET-UHFFFAOYSA-N
MW358.27 g/mol
LogP3.89
Rot. Bonds3

About 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine

1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine (PubChem CID 65074024) has the molecular formula C15H23IN2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine
PubChem CID65074024
Molecular FormulaC15H23IN2
Molecular Weight358.27 g/mol
Exact Mass358.09
IUPAC Name1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine
SMILESCCN1CCCC(Nc2ccc(I)cc2C)CC1
InChIInChI=1S/C15H23IN2/c1-3-18-9-4-5-14(8-10-18)17-15-7-6-13(16)11-12(15)2/h6-7,11,14,17H,3-5,8-10H2,1-2H3
InChIKeyLHRXVKAKBKZNET-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.89
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 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine?
The IUPAC name of 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine (CID 65074024) is 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine?
The canonical SMILES for 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine is CCN1CCCC(Nc2ccc(I)cc2C)CC1.
What is the InChIKey of 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine?
The InChIKey is LHRXVKAKBKZNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2/c1-3-18-9-4-5-14(8-10-18)17-15-7-6-13(16)11-12(15)2/h6-7,11,14,17H,3-5,8-10H2,1-2H3.
What are the key properties of 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine?
1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine has a molecular weight of 358.27 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-iodo-2-methylphenyl)azepan-4-amine is sourced from PubChem (CID 65074024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).