1-butoxy-3-(pent-4-ynylamino)propan-2-ol

C12H23NO2 — CID 106221181

IUPAC1-butoxy-3-(pent-4-ynylamino)propan-2-ol
SMILESC#CCCCNCC(O)COCCCC
InChIInChI=1S/C12H23NO2/c1-3-5-7-8-13-10-12(14)11-15-9-6-4-2/h1,12-14H,4-11H2,2H3
InChIKeyLFYCVPJCLFIFDN-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.17
Rot. Bonds10

About 1-butoxy-3-(pent-4-ynylamino)propan-2-ol

1-butoxy-3-(pent-4-ynylamino)propan-2-ol (PubChem CID 106221181) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-butoxy-3-(pent-4-ynylamino)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(pent-4-ynylamino)propan-2-ol
PubChem CID106221181
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-butoxy-3-(pent-4-ynylamino)propan-2-ol
SMILESC#CCCCNCC(O)COCCCC
InChIInChI=1S/C12H23NO2/c1-3-5-7-8-13-10-12(14)11-15-9-6-4-2/h1,12-14H,4-11H2,2H3
InChIKeyLFYCVPJCLFIFDN-UHFFFAOYSA-N
XLogP1.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-ethoxyethoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211324
4-[(3-butoxy-2-hydroxypropyl)amino]butan-1-ol
CID 107263164
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-(2-ethylhexoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211866
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483
1-(2-ethoxyethoxy)-3-(pentylamino)propan-2-ol
CID 60632874
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(pent-4-ynylamino)propan-2-ol?
The IUPAC name of 1-butoxy-3-(pent-4-ynylamino)propan-2-ol (CID 106221181) is 1-butoxy-3-(pent-4-ynylamino)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(pent-4-ynylamino)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(pent-4-ynylamino)propan-2-ol is C#CCCCNCC(O)COCCCC.
What is the InChIKey of 1-butoxy-3-(pent-4-ynylamino)propan-2-ol?
The InChIKey is LFYCVPJCLFIFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-5-7-8-13-10-12(14)11-15-9-6-4-2/h1,12-14H,4-11H2,2H3.
What are the key properties of 1-butoxy-3-(pent-4-ynylamino)propan-2-ol?
1-butoxy-3-(pent-4-ynylamino)propan-2-ol has a molecular weight of 213.32 g/mol, XLogP of 1.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(pent-4-ynylamino)propan-2-ol is sourced from PubChem (CID 106221181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).