(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide

C21H37N3O3 — CID 174827911

IUPAC(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide
SMILESCCCCCCNC(=O)CCCCC(N)=O.C[C@@H](N)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H24N2O2.C9H13NO/c1-2-3-4-7-10-14-12(16)9-6-5-8-11(13)15;1-7(10)9(11)8-5-3-2-4-6-8/h2-10H2,1H3,(H2,13,15)(H,14,16);2-7,9,11H,10H2,1H3/t;7-,9-/m.1/s1
InChIKeyARRVYDGKPOTJAW-DYCOFXLNSA-N
MW379.55 g/mol
LogP2.80
Rot. Bonds12

About (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide

(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide (PubChem CID 174827911) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide
PubChem CID174827911
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide
SMILESCCCCCCNC(=O)CCCCC(N)=O.C[C@@H](N)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H24N2O2.C9H13NO/c1-2-3-4-7-10-14-12(16)9-6-5-8-11(13)15;1-7(10)9(11)8-5-3-2-4-6-8/h2-10H2,1H3,(H2,13,15)(H,14,16);2-7,9,11H,10H2,1H3/t;7-,9-/m.1/s1
InChIKeyARRVYDGKPOTJAW-DYCOFXLNSA-N
XLogP2.80
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-docosyldocosanediamide
CID 91257562
hexadecanamide;N-octadecyloctadecanamide
CID 174792473
N'-octylhexanediamide
CID 18377759
22-(docosanoylamino)docosanamide
CID 90926402
N-(3-amino-3-phenylpropyl)octanamide
CID 80506646
N'-heptylundecanediamide;propanoic acid
CID 175230905
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
4-amino-N-(4-amino-4-oxobutyl)-4-phenylbutanamide
CID 63323993
N-(2-amino-2-phenylethyl)hexanamide
CID 55225513
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
N'-dodecylbutanediamide
CID 19973702

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide?
The IUPAC name of (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide (CID 174827911) is (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide.
What is the SMILES notation for (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide?
The canonical SMILES for (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide is CCCCCCNC(=O)CCCCC(N)=O.C[C@@H](N)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide?
The InChIKey is ARRVYDGKPOTJAW-DYCOFXLNSA-N. The full InChI is InChI=1S/C12H24N2O2.C9H13NO/c1-2-3-4-7-10-14-12(16)9-6-5-8-11(13)15;1-7(10)9(11)8-5-3-2-4-6-8/h2-10H2,1H3,(H2,13,15)(H,14,16);2-7,9,11H,10H2,1H3/t;7-,9-/m.1/s1.
What are the key properties of (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide?
(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide has a molecular weight of 379.55 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide is sourced from PubChem (CID 174827911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).