(S)-(6-iodo-3-pyridinyl)-phenylmethanamine

C12H11IN2 — CID 124503148

IUPAC(S)-(6-iodo-3-pyridinyl)-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1ccc(I)nc1
InChIInChI=1S/C12H11IN2/c13-11-7-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-8,12H,14H2/t12-/m0/s1
InChIKeyKAROVFOCIJEJFQ-LBPRGKRZSA-N
MW310.14 g/mol
LogP2.73
Rot. Bonds2

About (S)-(6-iodo-3-pyridinyl)-phenylmethanamine

(S)-(6-iodo-3-pyridinyl)-phenylmethanamine (PubChem CID 124503148) has the molecular formula C12H11IN2 and a molecular weight of 310.14 g/mol. Its IUPAC name is (S)-(6-iodo-3-pyridinyl)-phenylmethanamine.

Molecular Properties

Compound Name(S)-(6-iodo-3-pyridinyl)-phenylmethanamine
PubChem CID124503148
Molecular FormulaC12H11IN2
Molecular Weight310.14 g/mol
Exact Mass310.00
IUPAC Name(S)-(6-iodo-3-pyridinyl)-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1ccc(I)nc1
InChIInChI=1S/C12H11IN2/c13-11-7-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-8,12H,14H2/t12-/m0/s1
InChIKeyKAROVFOCIJEJFQ-LBPRGKRZSA-N
XLogP2.73
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-(6-iodo-3-pyridinyl)-phenylmethanamine?
The IUPAC name of (S)-(6-iodo-3-pyridinyl)-phenylmethanamine (CID 124503148) is (S)-(6-iodo-3-pyridinyl)-phenylmethanamine.
What is the SMILES notation for (S)-(6-iodo-3-pyridinyl)-phenylmethanamine?
The canonical SMILES for (S)-(6-iodo-3-pyridinyl)-phenylmethanamine is N[C@@H](c1ccccc1)c1ccc(I)nc1.
What is the InChIKey of (S)-(6-iodo-3-pyridinyl)-phenylmethanamine?
The InChIKey is KAROVFOCIJEJFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11IN2/c13-11-7-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-8,12H,14H2/t12-/m0/s1.
What are the key properties of (S)-(6-iodo-3-pyridinyl)-phenylmethanamine?
(S)-(6-iodo-3-pyridinyl)-phenylmethanamine has a molecular weight of 310.14 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-iodo-3-pyridinyl)-phenylmethanamine is sourced from PubChem (CID 124503148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).