1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine

C17H27IN2 — CID 79081776

IUPAC1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCN(C)C1(C(N)Cc2ccc(I)cc2)CCCCCC1
InChIInChI=1S/C17H27IN2/c1-20(2)17(11-5-3-4-6-12-17)16(19)13-14-7-9-15(18)10-8-14/h7-10,16H,3-6,11-13,19H2,1-2H3
InChIKeyNWTZKXDLSSZJBQ-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.82
Rot. Bonds4

About 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine

1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine (PubChem CID 79081776) has the molecular formula C17H27IN2 and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine
PubChem CID79081776
Molecular FormulaC17H27IN2
Molecular Weight386.32 g/mol
Exact Mass386.12
IUPAC Name1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCN(C)C1(C(N)Cc2ccc(I)cc2)CCCCCC1
InChIInChI=1S/C17H27IN2/c1-20(2)17(11-5-3-4-6-12-17)16(19)13-14-7-9-15(18)10-8-14/h7-10,16H,3-6,11-13,19H2,1-2H3
InChIKeyNWTZKXDLSSZJBQ-UHFFFAOYSA-N
XLogP3.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.82
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-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The IUPAC name of 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine (CID 79081776) is 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine is CN(C)C1(C(N)Cc2ccc(I)cc2)CCCCCC1.
What is the InChIKey of 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The InChIKey is NWTZKXDLSSZJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IN2/c1-20(2)17(11-5-3-4-6-12-17)16(19)13-14-7-9-15(18)10-8-14/h7-10,16H,3-6,11-13,19H2,1-2H3.
What are the key properties of 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine has a molecular weight of 386.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(4-iodophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine is sourced from PubChem (CID 79081776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).