(E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine

C10H21NO — CID 163670318

IUPAC(E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine
SMILESC/C=C(\C)C[C@@H](N)[C@H](C)OCC
InChIInChI=1S/C10H21NO/c1-5-8(3)7-10(11)9(4)12-6-2/h5,9-10H,6-7,11H2,1-4H3/b8-5+/t9-,10+/m0/s1
InChIKeyJBYUUYVHIYHFLI-AIYFBYTFSA-N
MW171.28 g/mol
LogP2.10
Rot. Bonds5

About (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine

(E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine (PubChem CID 163670318) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine.

Molecular Properties

Compound Name(E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine
PubChem CID163670318
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine
SMILESC/C=C(\C)C[C@@H](N)[C@H](C)OCC
InChIInChI=1S/C10H21NO/c1-5-8(3)7-10(11)9(4)12-6-2/h5,9-10H,6-7,11H2,1-4H3/b8-5+/t9-,10+/m0/s1
InChIKeyJBYUUYVHIYHFLI-AIYFBYTFSA-N
XLogP2.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propan-1-amine
CID 89087886
1-Hept-6-en-2-yloxy-3-methylbutan-2-amine
CID 90282343
1-[(2R)-hept-6-en-2-yl]oxy-3-methylbutan-2-amine
CID 90282344
(2R)-1-hept-6-en-2-yloxy-3-methylbutan-2-amine
CID 90282347
3-Amino-5-methylhept-5-en-2-ol
CID 91578217
trans-(1R,2R)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658665
trans-(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658691
cis-(1S,2R)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658692
cis-(1R,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658770
1-[(Z)-oct-5-enoxy]propan-2-amine
CID 140604749
3-(Cyclohexa-1,3-dien-1-ylmethoxy)heptan-4-amine
CID 143260495
(E,3S)-3-amino-5-methylhept-5-en-2-ol
CID 143986675

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine?
The IUPAC name of (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine (CID 163670318) is (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine.
What is the SMILES notation for (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine?
The canonical SMILES for (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine is C/C=C(\C)C[C@@H](N)[C@H](C)OCC.
What is the InChIKey of (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine?
The InChIKey is JBYUUYVHIYHFLI-AIYFBYTFSA-N. The full InChI is InChI=1S/C10H21NO/c1-5-8(3)7-10(11)9(4)12-6-2/h5,9-10H,6-7,11H2,1-4H3/b8-5+/t9-,10+/m0/s1.
What are the key properties of (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine?
(E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine has a molecular weight of 171.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-ethoxy-5-methylhept-5-en-3-amine is sourced from PubChem (CID 163670318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).