2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol

C20H28N4O2 — CID 56835763

IUPAC2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
InChIInChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1
InChIKeyYLQFJYDIDCSGLP-QFBILLFUSA-N
MW356.47 g/mol
LogP1.61
Rot. Bonds8

About 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol

2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol (PubChem CID 56835763) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol
PubChem CID56835763
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1
InChIInChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1
InChIKeyYLQFJYDIDCSGLP-QFBILLFUSA-N
XLogP1.61
TPSA92.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-{[(3s,4s)-4-(2-{[2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 42636915
6-{[(3r,4r)-4-(2-{[2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 46225774
6-{[(3s,4r)-4-(2-{[2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 46931225
6-{[(3s,4s)-4-{2-[(2-Fluorobenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 56835761
6-{[(3s,4s)-4-{2-[(2-Methoxybenzyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 56835762
6-[[4-[2-[2-(3-Fluorophenyl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
CID 44592992
4-Methyl-2-[[(6-methylpyridin-2-yl)amino]methyl]phenol
CID 890931
6-(((3S,4S)/(3R,4R)-4-(2-(2-(3-Fluorophenoxy)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
CID 46880968
6-[[4-[2-[[2-Fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
CID 46880969
2-Amino-6-(2-hydroxyphenyl)-4-(piperidin-3-yl)nicotinonitrile
CID 135432858
2-Amino-4-(2-amino-propyl)-6-(2-hydroxy-phenyl)-nicotinonitrile
CID 135584959
2-Amino-6-(2-hydroxyphenyl)-4-piperidin-2-ylpyridine-3-carbonitrile
CID 135584980

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol?
The IUPAC name of 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol (CID 56835763) is 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol is Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc2ccccc2O)c1.
What is the InChIKey of 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol?
The InChIKey is YLQFJYDIDCSGLP-QFBILLFUSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1.
What are the key properties of 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol?
2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol has a molecular weight of 356.47 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxyethylamino]methyl]phenol is sourced from PubChem (CID 56835763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).