3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal

C33H43NO3 — CID 161278873

IUPAC3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal
SMILESC=C[C@@H](c1cccc(OCc2ccccc2)c1)[C@@H](C)C=O.CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C19H20O2.C14H23NO/c1-3-19(15(2)13-20)17-10-7-11-18(12-17)21-14-16-8-5-4-6-9-16;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h3-13,15,19H,1,14H2,2H3;6-9,11,14,16H,5,10H2,1-4H3/t15-,19+;11-,14+/m00/s1
InChIKeyVEURCFPOHAAIBG-RCHAFEGYSA-N
MW501.71 g/mol
LogP7.45
Rot. Bonds12

About 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal

3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal (PubChem CID 161278873) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal.

Molecular Properties

Compound Name3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal
PubChem CID161278873
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal
SMILESC=C[C@@H](c1cccc(OCc2ccccc2)c1)[C@@H](C)C=O.CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C19H20O2.C14H23NO/c1-3-19(15(2)13-20)17-10-7-11-18(12-17)21-14-16-8-5-4-6-9-16;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h3-13,15,19H,1,14H2,2H3;6-9,11,14,16H,5,10H2,1-4H3/t15-,19+;11-,14+/m00/s1
InChIKeyVEURCFPOHAAIBG-RCHAFEGYSA-N
XLogP7.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal?
The IUPAC name of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal (CID 161278873) is 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal.
What is the SMILES notation for 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal?
The canonical SMILES for 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal is C=C[C@@H](c1cccc(OCc2ccccc2)c1)[C@@H](C)C=O.CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.
What is the InChIKey of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal?
The InChIKey is VEURCFPOHAAIBG-RCHAFEGYSA-N. The full InChI is InChI=1S/C19H20O2.C14H23NO/c1-3-19(15(2)13-20)17-10-7-11-18(12-17)21-14-16-8-5-4-6-9-16;1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h3-13,15,19H,1,14H2,2H3;6-9,11,14,16H,5,10H2,1-4H3/t15-,19+;11-,14+/m00/s1.
What are the key properties of 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal?
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal has a molecular weight of 501.71 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;(2R,3R)-2-methyl-3-(3-phenylmethoxyphenyl)pent-4-enal is sourced from PubChem (CID 161278873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).