N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine

C19H30INO2 — CID 174814337

IUPACN-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine
SMILESCOCO[C@](CC(C)C)(NC1CCCCC1)c1ccccc1I
InChIInChI=1S/C19H30INO2/c1-15(2)13-19(23-14-22-3,17-11-7-8-12-18(17)20)21-16-9-5-4-6-10-16/h7-8,11-12,15-16,21H,4-6,9-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeySZBYSOALNFRREV-IBGZPJMESA-N
MW431.36 g/mol
LogP5.03
Rot. Bonds8

About N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine

N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine (PubChem CID 174814337) has the molecular formula C19H30INO2 and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine
PubChem CID174814337
Molecular FormulaC19H30INO2
Molecular Weight431.36 g/mol
Exact Mass431.13
IUPAC NameN-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine
SMILESCOCO[C@](CC(C)C)(NC1CCCCC1)c1ccccc1I
InChIInChI=1S/C19H30INO2/c1-15(2)13-19(23-14-22-3,17-11-7-8-12-18(17)20)21-16-9-5-4-6-10-16/h7-8,11-12,15-16,21H,4-6,9-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeySZBYSOALNFRREV-IBGZPJMESA-N
XLogP5.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine?
The IUPAC name of N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine (CID 174814337) is N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine.
What is the SMILES notation for N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine?
The canonical SMILES for N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine is COCO[C@](CC(C)C)(NC1CCCCC1)c1ccccc1I.
What is the InChIKey of N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine?
The InChIKey is SZBYSOALNFRREV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30INO2/c1-15(2)13-19(23-14-22-3,17-11-7-8-12-18(17)20)21-16-9-5-4-6-10-16/h7-8,11-12,15-16,21H,4-6,9-10,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine?
N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine has a molecular weight of 431.36 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclohexanamine is sourced from PubChem (CID 174814337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).