(2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine

C9H20IN — CID 155370446

IUPAC(2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine
SMILESCCNC[C@@](C)(I)C(C)(C)C
InChIInChI=1S/C9H20IN/c1-6-11-7-9(5,10)8(2,3)4/h11H,6-7H2,1-5H3/t9-/m1/s1
InChIKeyWNGGPWCRCMOWOT-SECBINFHSA-N
MW269.17 g/mol
LogP2.84
Rot. Bonds3

About (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine

(2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine (PubChem CID 155370446) has the molecular formula C9H20IN and a molecular weight of 269.17 g/mol. Its IUPAC name is (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine
PubChem CID155370446
Molecular FormulaC9H20IN
Molecular Weight269.17 g/mol
Exact Mass269.06
IUPAC Name(2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine
SMILESCCNC[C@@](C)(I)C(C)(C)C
InChIInChI=1S/C9H20IN/c1-6-11-7-9(5,10)8(2,3)4/h11H,6-7H2,1-5H3/t9-/m1/s1
InChIKeyWNGGPWCRCMOWOT-SECBINFHSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 52.84
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)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-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)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine?
The IUPAC name of (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine (CID 155370446) is (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine is CCNC[C@@](C)(I)C(C)(C)C.
What is the InChIKey of (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine?
The InChIKey is WNGGPWCRCMOWOT-SECBINFHSA-N. The full InChI is InChI=1S/C9H20IN/c1-6-11-7-9(5,10)8(2,3)4/h11H,6-7H2,1-5H3/t9-/m1/s1.
What are the key properties of (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine?
(2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine has a molecular weight of 269.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-iodo-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 155370446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).