(2S,3S)-6-iodo-3-methylhexan-2-amine

C7H16IN — CID 174324402

IUPAC(2S,3S)-6-iodo-3-methylhexan-2-amine
SMILESC[C@H](N)[C@@H](C)CCCI
InChIInChI=1S/C7H16IN/c1-6(7(2)9)4-3-5-8/h6-7H,3-5,9H2,1-2H3/t6-,7-/m0/s1
InChIKeyMLNGIKCVRDCMMB-BQBZGAKWSA-N
MW241.12 g/mol
LogP2.18
Rot. Bonds4

About (2S,3S)-6-iodo-3-methylhexan-2-amine

(2S,3S)-6-iodo-3-methylhexan-2-amine (PubChem CID 174324402) has the molecular formula C7H16IN and a molecular weight of 241.12 g/mol. Its IUPAC name is (2S,3S)-6-iodo-3-methylhexan-2-amine.

Molecular Properties

Compound Name(2S,3S)-6-iodo-3-methylhexan-2-amine
PubChem CID174324402
Molecular FormulaC7H16IN
Molecular Weight241.12 g/mol
Exact Mass241.03
IUPAC Name(2S,3S)-6-iodo-3-methylhexan-2-amine
SMILESC[C@H](N)[C@@H](C)CCCI
InChIInChI=1S/C7H16IN/c1-6(7(2)9)4-3-5-8/h6-7H,3-5,9H2,1-2H3/t6-,7-/m0/s1
InChIKeyMLNGIKCVRDCMMB-BQBZGAKWSA-N
XLogP2.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S,3S)-6-iodo-3-methylhexan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6-iodo-3-methylhexan-2-amine?
The IUPAC name of (2S,3S)-6-iodo-3-methylhexan-2-amine (CID 174324402) is (2S,3S)-6-iodo-3-methylhexan-2-amine.
What is the SMILES notation for (2S,3S)-6-iodo-3-methylhexan-2-amine?
The canonical SMILES for (2S,3S)-6-iodo-3-methylhexan-2-amine is C[C@H](N)[C@@H](C)CCCI.
What is the InChIKey of (2S,3S)-6-iodo-3-methylhexan-2-amine?
The InChIKey is MLNGIKCVRDCMMB-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H16IN/c1-6(7(2)9)4-3-5-8/h6-7H,3-5,9H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-6-iodo-3-methylhexan-2-amine?
(2S,3S)-6-iodo-3-methylhexan-2-amine has a molecular weight of 241.12 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-iodo-3-methylhexan-2-amine is sourced from PubChem (CID 174324402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).