(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine

C14H19NO — CID 104805203

IUPAC(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C14H19NO/c1-4-5-6-9-16-14-8-7-11(2)10-13(14)12(3)15/h7-8,10,12H,6,9,15H2,1-3H3/t12-/m0/s1
InChIKeyZAEVKUORGHOKFG-LBPRGKRZSA-N
MW217.31 g/mol
LogP2.81
Rot. Bonds4

About (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine

(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine (PubChem CID 104805203) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
PubChem CID104805203
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C14H19NO/c1-4-5-6-9-16-14-8-7-11(2)10-13(14)12(3)15/h7-8,10,12H,6,9,15H2,1-3H3/t12-/m0/s1
InChIKeyZAEVKUORGHOKFG-LBPRGKRZSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.81
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-(5-methyl-2-pent-3-ynoxyphenyl)ethanol
CID 104808218
(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
CID 104805228
(1R)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
CID 63367180
(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
CID 78936543
4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
CID 78936428
1-[5-methyl-2-(3-methylbutoxy)phenyl]ethanamine
CID 43504992
(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
CID 81106656
(1S)-1-[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 78936500
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
CID 107702679
1-[2-(3-ethoxypropoxy)-5-methylphenyl]ethanamine
CID 65176238
1-(5-methyl-2-prop-2-ynoxyphenyl)ethanamine
CID 60889989

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine (CID 104805203) is (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine is CC#CCCOc1ccc(C)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine?
The InChIKey is ZAEVKUORGHOKFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-5-6-9-16-14-8-7-11(2)10-13(14)12(3)15/h7-8,10,12H,6,9,15H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine?
(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine has a molecular weight of 217.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine is sourced from PubChem (CID 104805203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).