N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide

C10H22N2O4 — CID 121405623

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide
SMILESCCCNCCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C10H22N2O4/c1-2-4-11-5-3-9(16)12-10(6-13,7-14)8-15/h11,13-15H,2-8H2,1H3,(H,12,16)
InChIKeyKRAQJWWGALYDPK-UHFFFAOYSA-N
MW234.30 g/mol
LogP-1.79
Rot. Bonds9

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide (PubChem CID 121405623) has the molecular formula C10H22N2O4 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide
PubChem CID121405623
Molecular FormulaC10H22N2O4
Molecular Weight234.30 g/mol
Exact Mass234.16
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide
SMILESCCCNCCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C10H22N2O4/c1-2-4-11-5-3-9(16)12-10(6-13,7-14)8-15/h11,13-15H,2-8H2,1H3,(H,12,16)
InChIKeyKRAQJWWGALYDPK-UHFFFAOYSA-N
XLogP-1.79
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(1-hydroxy-3-methylbutan-2-yl)propanediamide
CID 2911778
n,n'-Bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide
CID 21205308
3-(diethylamino)propanoic acid N-[tri(hydroxy-methyl)methyl]amide
CID 129761524
N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide
CID 135043175
N-tert-butyl-2-fluoro-N'-(2-hydroxyethyl)propanediamide
CID 177087566
N,N'-bis(1-hydroxy-2-methylpropan-2-yl)propanediamide
CID 4000556
3-(hexylamino)propanoic acid N-[tri(hydroxy-methyl)methyl]amide
CID 129761538
N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 84362579
N,N'-bis[(2R)-1-hydroxy-3-methylbutan-2-yl]propanediamide
CID 1789280
N,N'-bis(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethylpropanediamide
CID 11380316
N,N'-bis(2-hydroxyethyl)-2,2-dimethylpropanediamide
CID 22892559
N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylpropanediamide
CID 22900982

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide (CID 121405623) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide is CCCNCCC(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide?
The InChIKey is KRAQJWWGALYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O4/c1-2-4-11-5-3-9(16)12-10(6-13,7-14)8-15/h11,13-15H,2-8H2,1H3,(H,12,16).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide has a molecular weight of 234.30 g/mol, XLogP of -1.79, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(propylamino)propanamide is sourced from PubChem (CID 121405623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).