(3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine

C9H18N2 — CID 130320077

IUPAC(3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine
SMILES[H]/N=C/CN[C@H](C=C(C)C)CC
InChIInChI=1S/C9H18N2/c1-4-9(7-8(2)3)11-6-5-10/h5,7,9-11H,4,6H2,1-3H3/b10-5+/t9-/m0/s1
InChIKeyWBBKXOTXUOHQMB-UMYFRRCYSA-N
MW154.26 g/mol
LogP1.97
Rot. Bonds5

About (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine

(3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine (PubChem CID 130320077) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine.

Molecular Properties

Compound Name(3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine
PubChem CID130320077
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine
SMILES[H]/N=C/CN[C@H](C=C(C)C)CC
InChIInChI=1S/C9H18N2/c1-4-9(7-8(2)3)11-6-5-10/h5,7,9-11H,4,6H2,1-3H3/b10-5+/t9-/m0/s1
InChIKeyWBBKXOTXUOHQMB-UMYFRRCYSA-N
XLogP1.97
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine?
The IUPAC name of (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine (CID 130320077) is (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine.
What is the SMILES notation for (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine?
The canonical SMILES for (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine is [H]/N=C/CN[C@H](C=C(C)C)CC.
What is the InChIKey of (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine?
The InChIKey is WBBKXOTXUOHQMB-UMYFRRCYSA-N. The full InChI is InChI=1S/C9H18N2/c1-4-9(7-8(2)3)11-6-5-10/h5,7,9-11H,4,6H2,1-3H3/b10-5+/t9-/m0/s1.
What are the key properties of (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine?
(3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine has a molecular weight of 154.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-iminoethyl)-5-methylhex-4-en-3-amine is sourced from PubChem (CID 130320077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).