(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol

C13H19NO2 — CID 34178559

IUPAC(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-8-16-11-13(15)10-14-9-12-6-4-3-5-7-12/h2-7,13-15H,1,8-11H2/t13-/m0/s1
InChIKeyZDKGSCYCZQJQKA-ZDUSSCGKSA-N
MW221.30 g/mol
LogP1.34
Rot. Bonds8

About (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol

(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol (PubChem CID 34178559) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol
PubChem CID34178559
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-8-16-11-13(15)10-14-9-12-6-4-3-5-7-12/h2-7,13-15H,1,8-11H2/t13-/m0/s1
InChIKeyZDKGSCYCZQJQKA-ZDUSSCGKSA-N
XLogP1.34
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzylethanolamine
CID 4348
3-(Benzylamino)-1,1,1-trifluoropropan-2-ol
CID 3787794
1-(Benzylamino)propan-2-ol
CID 97731
1-(Benzylamino)-3-benzyloxy-propan-2-ol
CID 3055735
3-(Benzylamino)propane-1,2-diol
CID 2793828
1-(Benzylamino)butan-2-ol
CID 13163458
6-(Benzylamino)cyclohex-4-ene-1,2,3-triol
CID 44399355
3-(Methyl(phenylmethyl)amino)-1,2-propanediol
CID 108434
(2R,3R)-1,4-bis(benzylamino)butane-2,3-diol
CID 501443
Benzyl[2-(2-methoxyethoxy)ethyl]amine
CID 23009185
(R)-(4-benzylmorpholin-2-yl)methanol
CID 736506
(2S,3R)-1-(benzhydrylamino)pent-4-ene-2,3-diol
CID 127035647

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol (CID 34178559) is (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CNCc1ccccc1.
What is the InChIKey of (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol?
The InChIKey is ZDKGSCYCZQJQKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-8-16-11-13(15)10-14-9-12-6-4-3-5-7-12/h2-7,13-15H,1,8-11H2/t13-/m0/s1.
What are the key properties of (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol?
(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol has a molecular weight of 221.30 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 34178559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).