1-(3-prop-2-ynoxyphenyl)butan-2-amine

C13H17NO — CID 60907609

IUPAC1-(3-prop-2-ynoxyphenyl)butan-2-amine
SMILESC#CCOc1cccc(CC(N)CC)c1
InChIInChI=1S/C13H17NO/c1-3-8-15-13-7-5-6-11(10-13)9-12(14)4-2/h1,5-7,10,12H,4,8-9,14H2,2H3
InChIKeyJLELOLMMPSAWNZ-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.98
Rot. Bonds5

About 1-(3-prop-2-ynoxyphenyl)butan-2-amine

1-(3-prop-2-ynoxyphenyl)butan-2-amine (PubChem CID 60907609) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(3-prop-2-ynoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-prop-2-ynoxyphenyl)butan-2-amine
PubChem CID60907609
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-(3-prop-2-ynoxyphenyl)butan-2-amine
SMILESC#CCOc1cccc(CC(N)CC)c1
InChIInChI=1S/C13H17NO/c1-3-8-15-13-7-5-6-11(10-13)9-12(14)4-2/h1,5-7,10,12H,4,8-9,14H2,2H3
InChIKeyJLELOLMMPSAWNZ-UHFFFAOYSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
1-[3-(pyrimidin-2-ylmethoxy)phenyl]butan-2-amine
CID 62699406
1-[3-(3-methylbut-2-enoxy)phenyl]butan-2-amine
CID 54929170
1-[3-[2-(diethylamino)ethoxy]phenyl]butan-2-amine
CID 54929499
1-[3-(cyclobutylmethoxy)phenyl]butan-2-amine
CID 65459310
1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
CID 65095474
1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
CID 170889669
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
1-[3-(pyridin-3-ylmethoxy)phenyl]butan-2-amine
CID 54929362
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
1-[3-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036253
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine
CID 106439644

Frequently Asked Questions

What is the IUPAC name of 1-(3-prop-2-ynoxyphenyl)butan-2-amine?
The IUPAC name of 1-(3-prop-2-ynoxyphenyl)butan-2-amine (CID 60907609) is 1-(3-prop-2-ynoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-prop-2-ynoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3-prop-2-ynoxyphenyl)butan-2-amine is C#CCOc1cccc(CC(N)CC)c1.
What is the InChIKey of 1-(3-prop-2-ynoxyphenyl)butan-2-amine?
The InChIKey is JLELOLMMPSAWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-8-15-13-7-5-6-11(10-13)9-12(14)4-2/h1,5-7,10,12H,4,8-9,14H2,2H3.
What are the key properties of 1-(3-prop-2-ynoxyphenyl)butan-2-amine?
1-(3-prop-2-ynoxyphenyl)butan-2-amine has a molecular weight of 203.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-ynoxyphenyl)butan-2-amine is sourced from PubChem (CID 60907609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).