(1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine

C14H21NO2 — CID 82000062

IUPAC(1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine
SMILESC=CCCCOc1cc(OC)ccc1[C@H](C)N
InChIInChI=1S/C14H21NO2/c1-4-5-6-9-17-14-10-12(16-3)7-8-13(14)11(2)15/h4,7-8,10-11H,1,5-6,9,15H2,2-3H3/t11-/m0/s1
InChIKeyHUMFFSHLOZGNSP-NSHDSACASA-N
MW235.33 g/mol
LogP3.06
Rot. Bonds7

About (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine

(1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine (PubChem CID 82000062) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine
PubChem CID82000062
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine
SMILESC=CCCCOc1cc(OC)ccc1[C@H](C)N
InChIInChI=1S/C14H21NO2/c1-4-5-6-9-17-14-10-12(16-3)7-8-13(14)11(2)15/h4,7-8,10-11H,1,5-6,9,15H2,2-3H3/t11-/m0/s1
InChIKeyHUMFFSHLOZGNSP-NSHDSACASA-N
XLogP3.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-but-3-enoxy-4-methoxyphenyl)ethanamine
CID 82001682
(1R)-1-[4-methoxy-2-(4-methoxybutoxy)phenyl]ethanamine
CID 104647162
1-(2-heptoxy-4-methoxyphenyl)ethanamine
CID 82000462
1-(4-methoxy-2-pent-4-ynoxyphenyl)ethanamine
CID 113374151
1-[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanamine
CID 106450545
4-[2-(1-aminoethyl)-5-methoxyphenoxy]butan-2-ol
CID 113398869
4-[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]-N,N-dimethylbutanamide
CID 82001215
(1R)-1-[4-methoxy-2-(2-propan-2-ylsulfanylethoxy)phenyl]ethanamine
CID 114268547
1-[2-(ethoxymethoxy)-4-methoxyphenyl]ethanamine
CID 82000622
(1R)-1-[2-(2-bromoprop-2-enoxy)-4-methoxyphenyl]ethanamine
CID 82001145
(1R)-1-[4-methoxy-2-(2-methylbutoxy)phenyl]ethanamine
CID 82000674
(1R)-1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanamine
CID 106722435

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine (CID 82000062) is (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine is C=CCCCOc1cc(OC)ccc1[C@H](C)N.
What is the InChIKey of (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine?
The InChIKey is HUMFFSHLOZGNSP-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-6-9-17-14-10-12(16-3)7-8-13(14)11(2)15/h4,7-8,10-11H,1,5-6,9,15H2,2-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine?
(1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine has a molecular weight of 235.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxy-2-pent-4-enoxyphenyl)ethanamine is sourced from PubChem (CID 82000062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).