1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol

C16H26N2O3 — CID 103540862

IUPAC1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol
SMILESCOC1CN(CCC(O)(CN)c2ccccc2)CC1OC
InChIInChI=1S/C16H26N2O3/c1-20-14-10-18(11-15(14)21-2)9-8-16(19,12-17)13-6-4-3-5-7-13/h3-7,14-15,19H,8-12,17H2,1-2H3
InChIKeyXZDPYSVHIGVPOQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP0.57
Rot. Bonds7

About 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol

1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol (PubChem CID 103540862) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol
PubChem CID103540862
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol
SMILESCOC1CN(CCC(O)(CN)c2ccccc2)CC1OC
InChIInChI=1S/C16H26N2O3/c1-20-14-10-18(11-15(14)21-2)9-8-16(19,12-17)13-6-4-3-5-7-13/h3-7,14-15,19H,8-12,17H2,1-2H3
InChIKeyXZDPYSVHIGVPOQ-UHFFFAOYSA-N
XLogP0.57
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44410091
3-Phenylpyrrolidin-3-ol hydrochloride
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CID 4355706
3-Phenylpyrrolidin-3-ol
CID 200281
3-(4-Methylphenyl)pyrrolidin-3-ol hydrochloride
CID 3051402
2-Methyl-3-phenylpyrrolidin-3-ol--hydrogen chloride (1/1)
CID 3051393
3-Pyrrolidinol, 2,5-dimethyl-3-phenyl-, hydrochloride
CID 3051569
1-Phenyl-2-pyrrolidin-1-ylethanol
CID 221213
alpha-Phenyl-beta-propyl-1-pyrrolidineethanol
CID 101616949
Benzyl alcohol, alpha-((2-(1-pyrrolidinyl)ethoxy)methyl)-
CID 13080
Benzyl alcohol, alpha-((2-(1-pyrrolidinyl)ethoxy)methyl)-, hydrochloride
CID 13724
Benzyl alcohol, alpha-((2-(dibutylamino)ethoxy)methyl)-
CID 56875

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol?
The IUPAC name of 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol (CID 103540862) is 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol.
What is the SMILES notation for 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol?
The canonical SMILES for 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol is COC1CN(CCC(O)(CN)c2ccccc2)CC1OC.
What is the InChIKey of 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol?
The InChIKey is XZDPYSVHIGVPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-20-14-10-18(11-15(14)21-2)9-8-16(19,12-17)13-6-4-3-5-7-13/h3-7,14-15,19H,8-12,17H2,1-2H3.
What are the key properties of 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol?
1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol has a molecular weight of 294.39 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3,4-dimethoxypyrrolidin-1-yl)-2-phenylbutan-2-ol is sourced from PubChem (CID 103540862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).