(1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol

C12H16INO — CID 174741161

IUPAC(1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol
SMILESCC[C@@](O)(NC1CC1)c1ccccc1I
InChIInChI=1S/C12H16INO/c1-2-12(15,14-9-7-8-9)10-5-3-4-6-11(10)13/h3-6,9,14-15H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyLWWXRWVRPUEXSD-LBPRGKRZSA-N
MW317.17 g/mol
LogP2.60
Rot. Bonds4

About (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol

(1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol (PubChem CID 174741161) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol
PubChem CID174741161
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name(1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol
SMILESCC[C@@](O)(NC1CC1)c1ccccc1I
InChIInChI=1S/C12H16INO/c1-2-12(15,14-9-7-8-9)10-5-3-4-6-11(10)13/h3-6,9,14-15H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyLWWXRWVRPUEXSD-LBPRGKRZSA-N
XLogP2.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol?
The IUPAC name of (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol (CID 174741161) is (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol.
What is the SMILES notation for (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol?
The canonical SMILES for (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol is CC[C@@](O)(NC1CC1)c1ccccc1I.
What is the InChIKey of (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol?
The InChIKey is LWWXRWVRPUEXSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16INO/c1-2-12(15,14-9-7-8-9)10-5-3-4-6-11(10)13/h3-6,9,14-15H,2,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol?
(1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol has a molecular weight of 317.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(cyclopropylamino)-1-(2-iodophenyl)propan-1-ol is sourced from PubChem (CID 174741161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).