1-(3-pent-3-ynoxyphenyl)propan-2-amine

C14H19NO — CID 104807762

IUPAC1-(3-pent-3-ynoxyphenyl)propan-2-amine
SMILESCC#CCCOc1cccc(CC(C)N)c1
InChIInChI=1S/C14H19NO/c1-3-4-5-9-16-14-8-6-7-13(11-14)10-12(2)15/h6-8,11-12H,5,9-10,15H2,1-2H3
InChIKeyIKCPKJFSAMCRNI-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.37
Rot. Bonds5

About 1-(3-pent-3-ynoxyphenyl)propan-2-amine

1-(3-pent-3-ynoxyphenyl)propan-2-amine (PubChem CID 104807762) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(3-pent-3-ynoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-pent-3-ynoxyphenyl)propan-2-amine
PubChem CID104807762
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(3-pent-3-ynoxyphenyl)propan-2-amine
SMILESCC#CCCOc1cccc(CC(C)N)c1
InChIInChI=1S/C14H19NO/c1-3-4-5-9-16-14-8-6-7-13(11-14)10-12(2)15/h6-8,11-12H,5,9-10,15H2,1-2H3
InChIKeyIKCPKJFSAMCRNI-UHFFFAOYSA-N
XLogP2.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.37
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

(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
CID 104805207
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 112591169
1-[3-(2-propan-2-ylsulfanylethoxy)phenyl]propan-2-amine
CID 114268788
1-[3-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64566554
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
1-[3-(methoxymethoxy)phenyl]propan-2-amine
CID 55253645
1-[3-[2-(4-methoxyphenyl)ethoxy]phenyl]propan-2-amine
CID 65445918
1-[3-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339211
3-pent-3-ynoxybenzonitrile
CID 104743889
(1S)-1-(4-pent-3-ynoxyphenyl)ethanamine
CID 104805177
1-[3-(pyrimidin-2-ylmethoxy)phenyl]propan-2-amine
CID 62699214

Frequently Asked Questions

What is the IUPAC name of 1-(3-pent-3-ynoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-pent-3-ynoxyphenyl)propan-2-amine (CID 104807762) is 1-(3-pent-3-ynoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-pent-3-ynoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-pent-3-ynoxyphenyl)propan-2-amine is CC#CCCOc1cccc(CC(C)N)c1.
What is the InChIKey of 1-(3-pent-3-ynoxyphenyl)propan-2-amine?
The InChIKey is IKCPKJFSAMCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-4-5-9-16-14-8-6-7-13(11-14)10-12(2)15/h6-8,11-12H,5,9-10,15H2,1-2H3.
What are the key properties of 1-(3-pent-3-ynoxyphenyl)propan-2-amine?
1-(3-pent-3-ynoxyphenyl)propan-2-amine has a molecular weight of 217.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pent-3-ynoxyphenyl)propan-2-amine is sourced from PubChem (CID 104807762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).