2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol

C9H17NO3 — CID 107852643

IUPAC2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol
SMILESCC#CCCNC(CO)(CO)CO
InChIInChI=1S/C9H17NO3/c1-2-3-4-5-10-9(6-11,7-12)8-13/h10-13H,4-8H2,1H3
InChIKeyFNPOKTPHHUVERP-UHFFFAOYSA-N
MW187.24 g/mol
LogP-1.29
Rot. Bonds6

About 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol

2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol (PubChem CID 107852643) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol
PubChem CID107852643
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol
SMILESCC#CCCNC(CO)(CO)CO
InChIInChI=1S/C9H17NO3/c1-2-3-4-5-10-9(6-11,7-12)8-13/h10-13H,4-8H2,1H3
InChIKeyFNPOKTPHHUVERP-UHFFFAOYSA-N
XLogP-1.29
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
CID 107852406
ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol
CID 163296526
2-[2-(diethylamino)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852678
carbonic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137364523
2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol
CID 107852422
2-cyclopropyl-2-N-pent-3-ynylbutane-1,2-diamine
CID 116643438
2-(pent-3-ynylamino)acetic acid
CID 104808695
1-methyl-3-pent-3-ynylurea
CID 116645214
N-pent-3-ynylbut-2-ynamide
CID 107992893
2-chloro-N-pent-3-ynylacetamide
CID 116643290
N-(3,3,3-trifluoropropyl)pent-3-yn-1-amine
CID 104806864
2-(but-2-ynylamino)-2-methylbutan-1-ol
CID 64549963

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol (CID 107852643) is 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol is CC#CCCNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol?
The InChIKey is FNPOKTPHHUVERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-4-5-10-9(6-11,7-12)8-13/h10-13H,4-8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol?
2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol has a molecular weight of 187.24 g/mol, XLogP of -1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol is sourced from PubChem (CID 107852643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).