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

C16H24INO2 — CID 174741016

IUPACN-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine
SMILESCOCO[C@](CC(C)C)(NC1CC1)c1ccccc1I
InChIInChI=1S/C16H24INO2/c1-12(2)10-16(20-11-19-3,18-13-8-9-13)14-6-4-5-7-15(14)17/h4-7,12-13,18H,8-11H2,1-3H3/t16-/m0/s1
InChIKeyMQZKPEJBHLLSLO-INIZCTEOSA-N
MW389.28 g/mol
LogP3.86
Rot. Bonds8

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

N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine (PubChem CID 174741016) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine
PubChem CID174741016
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC NameN-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine
SMILESCOCO[C@](CC(C)C)(NC1CC1)c1ccccc1I
InChIInChI=1S/C16H24INO2/c1-12(2)10-16(20-11-19-3,18-13-8-9-13)14-6-4-5-7-15(14)17/h4-7,12-13,18H,8-11H2,1-3H3/t16-/m0/s1
InChIKeyMQZKPEJBHLLSLO-INIZCTEOSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.86
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]cyclopropanamine?
The IUPAC name of N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine (CID 174741016) is N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine.
What is the SMILES notation for N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine?
The canonical SMILES for N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine is COCO[C@](CC(C)C)(NC1CC1)c1ccccc1I.
What is the InChIKey of N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine?
The InChIKey is MQZKPEJBHLLSLO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24INO2/c1-12(2)10-16(20-11-19-3,18-13-8-9-13)14-6-4-5-7-15(14)17/h4-7,12-13,18H,8-11H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine?
N-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropanamine has a molecular weight of 389.28 g/mol, XLogP of 3.86, 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]cyclopropanamine is sourced from PubChem (CID 174741016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).