(2S)-N,1-diethoxy-2-methylhex-5-en-3-amine

C11H23NO2 — CID 163816690

IUPAC(2S)-N,1-diethoxy-2-methylhex-5-en-3-amine
SMILESC=CCC(NOCC)[C@H](C)COCC
InChIInChI=1S/C11H23NO2/c1-5-8-11(12-14-7-3)10(4)9-13-6-2/h5,10-12H,1,6-9H2,2-4H3/t10-,11?/m1/s1
InChIKeyNRYGGRLMPWRULD-NFJWQWPMSA-N
MW201.31 g/mol
LogP2.14
Rot. Bonds9

About (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine

(2S)-N,1-diethoxy-2-methylhex-5-en-3-amine (PubChem CID 163816690) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine.

Molecular Properties

Compound Name(2S)-N,1-diethoxy-2-methylhex-5-en-3-amine
PubChem CID163816690
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name(2S)-N,1-diethoxy-2-methylhex-5-en-3-amine
SMILESC=CCC(NOCC)[C@H](C)COCC
InChIInChI=1S/C11H23NO2/c1-5-8-11(12-14-7-3)10(4)9-13-6-2/h5,10-12H,1,6-9H2,2-4H3/t10-,11?/m1/s1
InChIKeyNRYGGRLMPWRULD-NFJWQWPMSA-N
XLogP2.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-hept-6-enoxy-4-methylpentan-3-amine
CID 87242821
1-Hept-6-enoxy-4-methylpentan-3-amine
CID 123872109

Frequently Asked Questions

What is the IUPAC name of (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine?
The IUPAC name of (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine (CID 163816690) is (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine.
What is the SMILES notation for (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine?
The canonical SMILES for (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine is C=CCC(NOCC)[C@H](C)COCC.
What is the InChIKey of (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine?
The InChIKey is NRYGGRLMPWRULD-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H23NO2/c1-5-8-11(12-14-7-3)10(4)9-13-6-2/h5,10-12H,1,6-9H2,2-4H3/t10-,11?/m1/s1.
What are the key properties of (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine?
(2S)-N,1-diethoxy-2-methylhex-5-en-3-amine has a molecular weight of 201.31 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,1-diethoxy-2-methylhex-5-en-3-amine is sourced from PubChem (CID 163816690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).