2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol

C13H17NO2 — CID 115656403

IUPAC2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol
SMILESC#CCOc1ccc(CNC(C)CO)cc1
InChIInChI=1S/C13H17NO2/c1-3-8-16-13-6-4-12(5-7-13)9-14-11(2)10-15/h1,4-7,11,14-15H,8-10H2,2H3
InChIKeyIETHSZHFOARRFR-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.17
Rot. Bonds6

About 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol

2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol (PubChem CID 115656403) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol
PubChem CID115656403
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol
SMILESC#CCOc1ccc(CNC(C)CO)cc1
InChIInChI=1S/C13H17NO2/c1-3-8-16-13-6-4-12(5-7-13)9-14-11(2)10-15/h1,4-7,11,14-15H,8-10H2,2H3
InChIKeyIETHSZHFOARRFR-UHFFFAOYSA-N
XLogP1.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316
2-[(4-propoxyphenyl)methylamino]propan-1-ol
CID 43499524
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
N-ethyl-1-(4-prop-2-ynoxyphenyl)propan-2-amine
CID 115495069
4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol
CID 111448736
4-[(1-hydroxypropan-2-ylamino)methyl]phenol
CID 43499774
2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 61223958
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 63011584
bis(4-prop-2-ynoxyphenyl)methanol
CID 102483655
(2S)-2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 93083040
(2R)-2-[(4-cyclopropylphenyl)methylamino]propan-1-ol
CID 114985652
2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 43499772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol (CID 115656403) is 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol is C#CCOc1ccc(CNC(C)CO)cc1.
What is the InChIKey of 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol?
The InChIKey is IETHSZHFOARRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-16-13-6-4-12(5-7-13)9-14-11(2)10-15/h1,4-7,11,14-15H,8-10H2,2H3.
What are the key properties of 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol?
2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol has a molecular weight of 219.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 115656403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).