2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol

C21H29N3O — CID 99701830

IUPAC2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol
SMILESCC[C@H](N[C@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1ccccc1O
InChIInChI=1S/C21H29N3O/c1-3-19(18-9-4-5-10-21(18)25)23-20-11-13-24(14-16(20)2)15-17-8-6-7-12-22-17/h4-10,12,16,19-20,23,25H,3,11,13-15H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyBFEOHTMAOUQYPU-VDGAXYAQSA-N
MW339.48 g/mol
LogP3.74
Rot. Bonds6

About 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol

2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol (PubChem CID 99701830) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol
PubChem CID99701830
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol
SMILESCC[C@H](N[C@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1ccccc1O
InChIInChI=1S/C21H29N3O/c1-3-19(18-9-4-5-10-21(18)25)23-20-11-13-24(14-16(20)2)15-17-8-6-7-12-22-17/h4-10,12,16,19-20,23,25H,3,11,13-15H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyBFEOHTMAOUQYPU-VDGAXYAQSA-N
XLogP3.74
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-[[(3S,4R)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol
CID 99701828
(3R,4S)-3-methyl-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 124864799
1-[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-phenylurea
CID 95629029
methyl 4-[[(3R,4R)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 124732005
6-ethoxy-N-[(3R,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
CID 124735936
N-[(1S)-1-phenylpropyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 96531141
(3R)-N-[(3R,4R)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 125146131
2-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 95980423
2-[(3-bromo-4-methylpiperidin-1-yl)methyl]pyridine
CID 102960286
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 86818582
1-[(1-hydroxycyclopentyl)methyl]-3-[3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 111422950
1-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630112

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol?
The IUPAC name of 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol (CID 99701830) is 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol?
The canonical SMILES for 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol is CC[C@H](N[C@H]1CCN(Cc2ccccn2)C[C@@H]1C)c1ccccc1O.
What is the InChIKey of 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol?
The InChIKey is BFEOHTMAOUQYPU-VDGAXYAQSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-19(18-9-4-5-10-21(18)25)23-20-11-13-24(14-16(20)2)15-17-8-6-7-12-22-17/h4-10,12,16,19-20,23,25H,3,11,13-15H2,1-2H3/t16-,19-,20-/m0/s1.
What are the key properties of 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol?
2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol has a molecular weight of 339.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]propyl]phenol is sourced from PubChem (CID 99701830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).