1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol

C25H36N2O3 — CID 42396084

IUPAC1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
SMILESCN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCC2(O)CCCCC2)cc1
InChIInChI=1S/C25H36N2O3/c1-27(17-22-8-4-2-5-9-22)18-23(28)19-30-24-12-10-21(11-13-24)16-26-20-25(29)14-6-3-7-15-25/h2,4-5,8-13,23,26,28-29H,3,6-7,14-20H2,1H3/t23-/m1/s1
InChIKeyDBQRMWDOYJHGMJ-HSZRJFAPSA-N
MW412.57 g/mol
LogP3.34
Rot. Bonds11

About 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol

1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol (PubChem CID 42396084) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
PubChem CID42396084
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
SMILESCN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCC2(O)CCCCC2)cc1
InChIInChI=1S/C25H36N2O3/c1-27(17-22-8-4-2-5-9-22)18-23(28)19-30-24-12-10-21(11-13-24)16-26-20-25(29)14-6-3-7-15-25/h2,4-5,8-13,23,26,28-29H,3,6-7,14-20H2,1H3/t23-/m1/s1
InChIKeyDBQRMWDOYJHGMJ-HSZRJFAPSA-N
XLogP3.34
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-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
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CID 42384487
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[(benzylamino)methyl]cycloheptan-1-ol
CID 60710694
1-[[[4-(2,2-difluoroethoxy)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 111466689
(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-[(2-pyrazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45241369
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
1-[benzyl(methyl)amino]-3-[4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45249777
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol (CID 42396084) is 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol is CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCC2(O)CCCCC2)cc1.
What is the InChIKey of 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol?
The InChIKey is DBQRMWDOYJHGMJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-27(17-22-8-4-2-5-9-22)18-23(28)19-30-24-12-10-21(11-13-24)16-26-20-25(29)14-6-3-7-15-25/h2,4-5,8-13,23,26,28-29H,3,6-7,14-20H2,1H3/t23-/m1/s1.
What are the key properties of 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol?
1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol has a molecular weight of 412.57 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 42396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).