2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine

C22H30N2O — CID 134248673

IUPAC2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3cccnc3)C2)c1
InChIInChI=1S/C22H30N2O/c1-17-6-3-9-21(12-17)25-22-10-4-8-20(13-22)18(2)14-24-16-19-7-5-11-23-15-19/h3,5-7,9,11-12,15,18,20,22,24H,4,8,10,13-14,16H2,1-2H3/t18?,20-,22+/m0/s1
InChIKeyHQYDWNKUZJDYLM-DMYVWATESA-N
MW338.50 g/mol
LogP4.75
Rot. Bonds7

About 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine

2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 134248673) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID134248673
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3cccnc3)C2)c1
InChIInChI=1S/C22H30N2O/c1-17-6-3-9-21(12-17)25-22-10-4-8-20(13-22)18(2)14-24-16-19-7-5-11-23-15-19/h3,5-7,9,11-12,15,18,20,22,24H,4,8,10,13-14,16H2,1-2H3/t18?,20-,22+/m0/s1
InChIKeyHQYDWNKUZJDYLM-DMYVWATESA-N
XLogP4.75
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248679
N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248722
N-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134248703
N-[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134259557
2-[[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 134248685
2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 134259560
N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248687
N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248694
N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248693
4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium
CID 158541404
N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134259562
bis(N-methyl-2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine);3-[[methyl-[2-[3-(3-methylphenoxy)cyclohexyl]propyl]amino]methyl]phenol;2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine;2-[[2-[3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 159181687

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine (CID 134248673) is 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine is Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3cccnc3)C2)c1.
What is the InChIKey of 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is HQYDWNKUZJDYLM-DMYVWATESA-N. The full InChI is InChI=1S/C22H30N2O/c1-17-6-3-9-21(12-17)25-22-10-4-8-20(13-22)18(2)14-24-16-19-7-5-11-23-15-19/h3,5-7,9,11-12,15,18,20,22,24H,4,8,10,13-14,16H2,1-2H3/t18?,20-,22+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine?
2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 338.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 134248673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).