(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol

C21H25NO2 — CID 14965641

IUPAC(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-4-20(24-3)21(23)17(2)22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,21,23H,1,15-16H2,2-3H3/t17-,21+/m0/s1
InChIKeyPBXPQGYDFWZINN-LAUBAEHRSA-N
MW323.44 g/mol
LogP3.75
Rot. Bonds8

About (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol

(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol (PubChem CID 14965641) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
PubChem CID14965641
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-4-20(24-3)21(23)17(2)22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,21,23H,1,15-16H2,2-3H3/t17-,21+/m0/s1
InChIKeyPBXPQGYDFWZINN-LAUBAEHRSA-N
XLogP3.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol
CID 118738500
2-(Benzyl-methyl-amino)-cyclohexanol
CID 13816598
(2S)-2-[Bis(phenylmethyl)amino]-3-methyl-1-butanol
CID 10517107
1,3-Bis[benzyl(methyl)amino]propan-2-ol
CID 224691
1-[4-(Diphenylmethyl)-1-piperazinyl]-3-isopropoxy-2-propanol dihydrochloride
CID 16189400
1-[Benzyl(ethyl)amino]-3-[benzyl(methyl)amino]propan-2-ol
CID 44427658
3-(Methyl(phenylmethyl)amino)-1,2-propanediol
CID 108434
(S)-(+)-2-(Dibenzylamino)-1-propanol
CID 11436768
2-Propanol, (1-dibenzylamino)-, hydrochloride
CID 3051471
(S)-2-(N,N-Dibenzylamino)-3-methylbutanol
CID 13949606

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
The IUPAC name of (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol (CID 14965641) is (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol.
What is the SMILES notation for (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
The canonical SMILES for (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol is C=C=C(OC)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
The InChIKey is PBXPQGYDFWZINN-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-20(24-3)21(23)17(2)22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,21,23H,1,15-16H2,2-3H3/t17-,21+/m0/s1.
What are the key properties of (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol has a molecular weight of 323.44 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol is sourced from PubChem (CID 14965641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).