(2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine

C7H18IN3 — CID 130381439

IUPAC(2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine
SMILESNCCC[C@H](N)CNCCI
InChIInChI=1S/C7H18IN3/c8-3-5-11-6-7(10)2-1-4-9/h7,11H,1-6,9-10H2/t7-/m0/s1
InChIKeyRBLJFZBQKCRQPD-ZETCQYMHSA-N
MW271.15 g/mol
LogP0.08
Rot. Bonds7

About (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine

(2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine (PubChem CID 130381439) has the molecular formula C7H18IN3 and a molecular weight of 271.15 g/mol. Its IUPAC name is (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine.

Molecular Properties

Compound Name(2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine
PubChem CID130381439
Molecular FormulaC7H18IN3
Molecular Weight271.15 g/mol
Exact Mass271.05
IUPAC Name(2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine
SMILESNCCC[C@H](N)CNCCI
InChIInChI=1S/C7H18IN3/c8-3-5-11-6-7(10)2-1-4-9/h7,11H,1-6,9-10H2/t7-/m0/s1
InChIKeyRBLJFZBQKCRQPD-ZETCQYMHSA-N
XLogP0.08
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine?
The IUPAC name of (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine (CID 130381439) is (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine.
What is the SMILES notation for (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine?
The canonical SMILES for (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine is NCCC[C@H](N)CNCCI.
What is the InChIKey of (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine?
The InChIKey is RBLJFZBQKCRQPD-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H18IN3/c8-3-5-11-6-7(10)2-1-4-9/h7,11H,1-6,9-10H2/t7-/m0/s1.
What are the key properties of (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine?
(2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine has a molecular weight of 271.15 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2-iodoethyl)pentane-1,2,5-triamine is sourced from PubChem (CID 130381439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).