(1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid

C23H29NO5 — CID 25142916

IUPAC(1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
SMILESCOc1ccc([C@H](C)N)cc1OC.O=C(O)C[C@@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H14O3.C10H15NO2/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-7(11)8-4-5-9(12-2)10(6-8)13-3/h3-4,9H,1-2,5-7H2,(H,14,15);4-7H,11H2,1-3H3/t9-;7-/m00/s1
InChIKeySNNNIBAAHIBCNK-ANNIYNITSA-N
MW399.49 g/mol
LogP3.85
Rot. Bonds5

About (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid

(1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid (PubChem CID 25142916) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
PubChem CID25142916
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
SMILESCOc1ccc([C@H](C)N)cc1OC.O=C(O)C[C@@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H14O3.C10H15NO2/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-7(11)8-4-5-9(12-2)10(6-8)13-3/h3-4,9H,1-2,5-7H2,(H,14,15);4-7H,11H2,1-3H3/t9-;7-/m00/s1
InChIKeySNNNIBAAHIBCNK-ANNIYNITSA-N
XLogP3.85
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25143058
(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25141869
(1S)-2,3-dihydro-1H-inden-1-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25143055
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096
5-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)pentanamide
CID 68574218
2-methyl-N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide
CID 11708851
N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide
CID 86580764
N-methyl-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide
CID 86582866
2-hydroxy-N-prop-2-ynyl-3-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]propanamide
CID 141370420
1-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 16790426
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
1-(2,3-dihydro-1-benzofuran-6-yl)ethanamine;hydrochloride
CID 91758963

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid (CID 25142916) is (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid is COc1ccc([C@H](C)N)cc1OC.O=C(O)C[C@@H]1CCc2ccc3c(c21)CCO3.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The InChIKey is SNNNIBAAHIBCNK-ANNIYNITSA-N. The full InChI is InChI=1S/C13H14O3.C10H15NO2/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-7(11)8-4-5-9(12-2)10(6-8)13-3/h3-4,9H,1-2,5-7H2,(H,14,15);4-7H,11H2,1-3H3/t9-;7-/m00/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
(1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid has a molecular weight of 399.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid is sourced from PubChem (CID 25142916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).