(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol

C21H27NO3 — CID 102179453

IUPAC(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol
SMILESC=CC[C@@H](O)[C@@H](Cc1ccccc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C21H27NO3/c1-4-8-20(23)19(13-16-9-6-5-7-10-16)22-15-17-11-12-18(24-2)14-21(17)25-3/h4-7,9-12,14,19-20,22-23H,1,8,13,15H2,2-3H3/t19-,20-/m1/s1
InChIKeyFDLHWRBFSQCUSL-WOJBJXKFSA-N
MW341.45 g/mol
LogP3.34
Rot. Bonds10

About (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol

(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol (PubChem CID 102179453) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol
PubChem CID102179453
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol
SMILESC=CC[C@@H](O)[C@@H](Cc1ccccc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C21H27NO3/c1-4-8-20(23)19(13-16-9-6-5-7-10-16)22-15-17-11-12-18(24-2)14-21(17)25-3/h4-7,9-12,14,19-20,22-23H,1,8,13,15H2,2-3H3/t19-,20-/m1/s1
InChIKeyFDLHWRBFSQCUSL-WOJBJXKFSA-N
XLogP3.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70143955
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol
CID 45100850
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052931
(3R)-3-[(2,4-dimethoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449960
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515
1-(2,4-dimethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708945
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156110
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
(2R,3R)-1-phenylhex-5-ene-2,3-diol
CID 15260077

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol?
The IUPAC name of (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol (CID 102179453) is (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol.
What is the SMILES notation for (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol?
The canonical SMILES for (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol is C=CC[C@@H](O)[C@@H](Cc1ccccc1)NCc1ccc(OC)cc1OC.
What is the InChIKey of (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol?
The InChIKey is FDLHWRBFSQCUSL-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-8-20(23)19(13-16-9-6-5-7-10-16)22-15-17-11-12-18(24-2)14-21(17)25-3/h4-7,9-12,14,19-20,22-23H,1,8,13,15H2,2-3H3/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol?
(2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol has a molecular weight of 341.45 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2,4-dimethoxyphenyl)methylamino]-1-phenylhex-5-en-3-ol is sourced from PubChem (CID 102179453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).