2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol

C27H43N3O2 — CID 87074408

IUPAC2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol
SMILESCCN(Cc1cccc(CN(Cc2ccccc2)[C@@H](CC(C)C)CN(C)C)c1)OCCO
InChIInChI=1S/C27H43N3O2/c1-6-30(32-16-15-31)21-26-14-10-13-25(18-26)20-29(19-24-11-8-7-9-12-24)27(17-23(2)3)22-28(4)5/h7-14,18,23,27,31H,6,15-17,19-22H2,1-5H3/t27-/m0/s1
InChIKeyCBLNUGXMTJGVRD-MHZLTWQESA-N
MW441.66 g/mol
LogP4.41
Rot. Bonds15

About 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol

2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol (PubChem CID 87074408) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol.

Molecular Properties

Compound Name2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol
PubChem CID87074408
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Name2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol
SMILESCCN(Cc1cccc(CN(Cc2ccccc2)[C@@H](CC(C)C)CN(C)C)c1)OCCO
InChIInChI=1S/C27H43N3O2/c1-6-30(32-16-15-31)21-26-14-10-13-25(18-26)20-29(19-24-11-8-7-9-12-24)27(17-23(2)3)22-28(4)5/h7-14,18,23,27,31H,6,15-17,19-22H2,1-5H3/t27-/m0/s1
InChIKeyCBLNUGXMTJGVRD-MHZLTWQESA-N
XLogP4.41
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol with MolForge

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Related Compounds

(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine
CID 70827311
ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
CID 143169792
(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
CID 70827275
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
CID 70827313
(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
CID 58597984
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 58597867
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol
CID 66613163
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
2-N-ethyl-2-N-[[3-(ethylaminomethyl)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 103191702
(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
CID 12990031
(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine
CID 143169843

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol?
The IUPAC name of 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol (CID 87074408) is 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol.
What is the SMILES notation for 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol?
The canonical SMILES for 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol is CCN(Cc1cccc(CN(Cc2ccccc2)[C@@H](CC(C)C)CN(C)C)c1)OCCO.
What is the InChIKey of 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol?
The InChIKey is CBLNUGXMTJGVRD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H43N3O2/c1-6-30(32-16-15-31)21-26-14-10-13-25(18-26)20-29(19-24-11-8-7-9-12-24)27(17-23(2)3)22-28(4)5/h7-14,18,23,27,31H,6,15-17,19-22H2,1-5H3/t27-/m0/s1.
What are the key properties of 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol?
2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol has a molecular weight of 441.66 g/mol, XLogP of 4.41, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[benzyl-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenyl]methyl-ethylamino]oxyethanol is sourced from PubChem (CID 87074408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).