(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine

C13H17NO — CID 104805207

IUPAC(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1cccc([C@H](C)N)c1
InChIInChI=1S/C13H17NO/c1-3-4-5-9-15-13-8-6-7-12(10-13)11(2)14/h6-8,10-11H,5,9,14H2,1-2H3/t11-/m0/s1
InChIKeySUMDMJBGFCTVAD-NSHDSACASA-N
MW203.28 g/mol
LogP2.50
Rot. Bonds4

About (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine

(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine (PubChem CID 104805207) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
PubChem CID104805207
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1cccc([C@H](C)N)c1
InChIInChI=1S/C13H17NO/c1-3-4-5-9-15-13-8-6-7-12(10-13)11(2)14/h6-8,10-11H,5,9,14H2,1-2H3/t11-/m0/s1
InChIKeySUMDMJBGFCTVAD-NSHDSACASA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-but-2-ynoxyphenyl)ethanamine
CID 62310517
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
(1S)-1-(4-pent-3-ynoxyphenyl)ethanamine
CID 104805177
1-(3-pent-3-ynoxyphenyl)propan-2-amine
CID 104807762
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112587902
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560
2-[2-[3-[(1S)-1-aminoethyl]phenoxy]ethoxy]ethanol
CID 63367420

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine (CID 104805207) is (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine is CC#CCCOc1cccc([C@H](C)N)c1.
What is the InChIKey of (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine?
The InChIKey is SUMDMJBGFCTVAD-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO/c1-3-4-5-9-15-13-8-6-7-12(10-13)11(2)14/h6-8,10-11H,5,9,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine?
(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine has a molecular weight of 203.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-pent-3-ynoxyphenyl)ethanamine is sourced from PubChem (CID 104805207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).