4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol

C21H39N3O — CID 24792597

IUPAC4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol
SMILESCC[C@H](C)[C@@H](CNC)NC[C@@H](Cc1ccc(O)cc1)NCC(C)(C)C
InChIInChI=1S/C21H39N3O/c1-7-16(2)20(14-22-6)23-13-18(24-15-21(3,4)5)12-17-8-10-19(25)11-9-17/h8-11,16,18,20,22-25H,7,12-15H2,1-6H3/t16-,18+,20+/m0/s1
InChIKeyVZMKGTWOYSSQOZ-ILZDJORESA-N
MW349.56 g/mol
LogP3.16
Rot. Bonds11

About 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol

4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol (PubChem CID 24792597) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol
PubChem CID24792597
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol
SMILESCC[C@H](C)[C@@H](CNC)NC[C@@H](Cc1ccc(O)cc1)NCC(C)(C)C
InChIInChI=1S/C21H39N3O/c1-7-16(2)20(14-22-6)23-13-18(24-15-21(3,4)5)12-17-8-10-19(25)11-9-17/h8-11,16,18,20,22-25H,7,12-15H2,1-6H3/t16-,18+,20+/m0/s1
InChIKeyVZMKGTWOYSSQOZ-ILZDJORESA-N
XLogP3.16
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol?
The IUPAC name of 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol (CID 24792597) is 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol.
What is the SMILES notation for 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol?
The canonical SMILES for 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol is CC[C@H](C)[C@@H](CNC)NC[C@@H](Cc1ccc(O)cc1)NCC(C)(C)C.
What is the InChIKey of 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol?
The InChIKey is VZMKGTWOYSSQOZ-ILZDJORESA-N. The full InChI is InChI=1S/C21H39N3O/c1-7-16(2)20(14-22-6)23-13-18(24-15-21(3,4)5)12-17-8-10-19(25)11-9-17/h8-11,16,18,20,22-25H,7,12-15H2,1-6H3/t16-,18+,20+/m0/s1.
What are the key properties of 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol?
4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol has a molecular weight of 349.56 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(2,2-dimethylpropylamino)-3-[[(2S,3S)-3-methyl-1-(methylamino)pentan-2-yl]amino]propyl]phenol is sourced from PubChem (CID 24792597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).