(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol

C25H29ClN2O2 — CID 42384487

IUPAC(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H29ClN2O2/c1-28(17-21-6-3-2-4-7-21)18-24(29)19-30-25-12-10-20(11-13-25)15-27-16-22-8-5-9-23(26)14-22/h2-14,24,27,29H,15-19H2,1H3/t24-/m0/s1
InChIKeyWBHSNXGNQUDTRS-DEOSSOPVSA-N
MW424.97 g/mol
LogP4.50
Rot. Bonds11

About (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 42384487) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID42384487
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H29ClN2O2/c1-28(17-21-6-3-2-4-7-21)18-24(29)19-30-25-12-10-20(11-13-25)15-27-16-22-8-5-9-23(26)14-22/h2-14,24,27,29H,15-19H2,1H3/t24-/m0/s1
InChIKeyWBHSNXGNQUDTRS-DEOSSOPVSA-N
XLogP4.50
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 26323939
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42474878
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 42396084
1-[benzyl(methyl)amino]-3-[4-[(2-pyrazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45241369
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45249777
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 45242008
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
1-[(4-fluorophenyl)methyl-methylamino]-3-(4-phenyldiazenylphenoxy)propan-2-ol
CID 175691841
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 42384487) is (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol is CN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is WBHSNXGNQUDTRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-28(17-21-6-3-2-4-7-21)18-24(29)19-30-25-12-10-20(11-13-25)15-27-16-22-8-5-9-23(26)14-22/h2-14,24,27,29H,15-19H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol?
(2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 424.97 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(methyl)amino]-3-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42384487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).