1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol

C13H19IN2O — CID 107403607

IUPAC1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(N)cc2I)CC1
InChIInChI=1S/C13H19IN2O/c1-13(17)5-2-7-16(8-6-13)12-4-3-10(15)9-11(12)14/h3-4,9,17H,2,5-8,15H2,1H3
InChIKeyKYXSEVUBAXSKTQ-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.61
Rot. Bonds1

About 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol

1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol (PubChem CID 107403607) has the molecular formula C13H19IN2O and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
PubChem CID107403607
Molecular FormulaC13H19IN2O
Molecular Weight346.21 g/mol
Exact Mass346.05
IUPAC Name1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(N)cc2I)CC1
InChIInChI=1S/C13H19IN2O/c1-13(17)5-2-7-16(8-6-13)12-4-3-10(15)9-11(12)14/h3-4,9,17H,2,5-8,15H2,1H3
InChIKeyKYXSEVUBAXSKTQ-UHFFFAOYSA-N
XLogP2.61
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol (CID 107403607) is 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol is CC1(O)CCCN(c2ccc(N)cc2I)CC1.
What is the InChIKey of 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol?
The InChIKey is KYXSEVUBAXSKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O/c1-13(17)5-2-7-16(8-6-13)12-4-3-10(15)9-11(12)14/h3-4,9,17H,2,5-8,15H2,1H3.
What are the key properties of 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol?
1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol has a molecular weight of 346.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107403607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).