1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol

C26H42N6O5 — CID 157461015

IUPAC1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol
SMILESCOc1cc(N2CC(O)C(NCCO)C2)ccc1N.Cc1cc(N2CC(O)C(NCCO)C2)ccc1N
InChIInChI=1S/C13H21N3O3.C13H21N3O2/c1-19-13-6-9(2-3-10(13)14)16-7-11(12(18)8-16)15-4-5-17;1-9-6-10(2-3-11(9)14)16-7-12(13(18)8-16)15-4-5-17/h2-3,6,11-12,15,17-18H,4-5,7-8,14H2,1H3;2-3,6,12-13,15,17-18H,4-5,7-8,14H2,1H3
InChIKeyBTXOWABVEQQPSZ-UHFFFAOYSA-N
MW518.66 g/mol
LogP-0.88
Rot. Bonds9

About 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol

1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol (PubChem CID 157461015) has the molecular formula C26H42N6O5 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol
PubChem CID157461015
Molecular FormulaC26H42N6O5
Molecular Weight518.66 g/mol
Exact Mass518.32
IUPAC Name1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol
SMILESCOc1cc(N2CC(O)C(NCCO)C2)ccc1N.Cc1cc(N2CC(O)C(NCCO)C2)ccc1N
InChIInChI=1S/C13H21N3O3.C13H21N3O2/c1-19-13-6-9(2-3-10(13)14)16-7-11(12(18)8-16)15-4-5-17;1-9-6-10(2-3-11(9)14)16-7-12(13(18)8-16)15-4-5-17/h2-3,6,11-12,15,17-18H,4-5,7-8,14H2,1H3;2-3,6,12-13,15,17-18H,4-5,7-8,14H2,1H3
InChIKeyBTXOWABVEQQPSZ-UHFFFAOYSA-N
XLogP-0.88
TPSA172.73 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 5-0.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol with MolForge

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Related Compounds

1-(4-aminophenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol
CID 12011676
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
2-[(2R)-4-(4-amino-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanol
CID 68591948
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
2-methyl-4-(3-propylazetidin-1-yl)aniline
CID 79689114
1-(4-amino-3-methoxyphenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81465021
2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline
CID 59291126
1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 68592542
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
4-(4-ethyl-3-methylpiperazin-1-yl)-2-methoxyaniline
CID 63677784
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol?
The IUPAC name of 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol (CID 157461015) is 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol.
What is the SMILES notation for 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol?
The canonical SMILES for 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol is COc1cc(N2CC(O)C(NCCO)C2)ccc1N.Cc1cc(N2CC(O)C(NCCO)C2)ccc1N.
What is the InChIKey of 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol?
The InChIKey is BTXOWABVEQQPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.C13H21N3O2/c1-19-13-6-9(2-3-10(13)14)16-7-11(12(18)8-16)15-4-5-17;1-9-6-10(2-3-11(9)14)16-7-12(13(18)8-16)15-4-5-17/h2-3,6,11-12,15,17-18H,4-5,7-8,14H2,1H3;2-3,6,12-13,15,17-18H,4-5,7-8,14H2,1H3.
What are the key properties of 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol?
1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol has a molecular weight of 518.66 g/mol, XLogP of -0.88, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methoxyphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol;1-(4-amino-3-methylphenyl)-4-(2-hydroxyethylamino)pyrrolidin-3-ol is sourced from PubChem (CID 157461015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).