cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane

C49H78N2O6 — CID 160696089

About cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane

cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane (PubChem CID 160696089) has the molecular formula C49H78N2O6 and a molecular weight of 791.17 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane
• PubChem CID: 160696089
• Molecular Formula: C49H78N2O6
• Molecular Weight: 791.17 g/mol
• Exact Mass: 790.59
• IUPAC Name: cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane
• SMILES: C.CCC(O)c1cccc(OCC2CCCCC2)c1.CCCNc1cccc(OCC2CCCCC2)c1.NCC[C@@H](O)c1cccc(OC[C@@H]2CCC[C@H](O)C2)c1
• InChI: InChI=1S/C16H25NO3.C16H25NO.C16H24O2.CH4/c17-8-7-16(19)13-4-2-6-15(10-13)20-11-12-3-1-5-14(18)9-12;1-2-11-17-15-9-6-10-16(12-15)18-13-14-7-4-3-5-8-14;1-2-16(17)14-9-6-10-15(11-14)18-12-13-7-4-3-5-8-13;/h2,4,6,10,12,14,16,18-19H,1,3,5,7-9,11,17H2;6,9-10,12,14,17H,2-5,7-8,11,13H2,1H3;6,9-11,13,16-17H,2-5,7-8,12H2,1H3;1H4/t12-,14+,16-;;;/m1.../s1
• InChIKey: RQABCUDWNBEVHO-OZFWEROGSA-N
• XLogP: 11.19
• TPSA: 126.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.17
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane?

The IUPAC name of cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane (CID 160696089) is cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane.

What is the SMILES notation for cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane?

The canonical SMILES for cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane is C.CCC(O)c1cccc(OCC2CCCCC2)c1.CCCNc1cccc(OCC2CCCCC2)c1.NCC[C@@H](O)c1cccc(OC[C@@H]2CCC[C@H](O)C2)c1.

What is the InChIKey of cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane?

The InChIKey is RQABCUDWNBEVHO-OZFWEROGSA-N. The full InChI is InChI=1S/C16H25NO3.C16H25NO.C16H24O2.CH4/c17-8-7-16(19)13-4-2-6-15(10-13)20-11-12-3-1-5-14(18)9-12;1-2-11-17-15-9-6-10-16(12-15)18-13-14-7-4-3-5-8-14;1-2-16(17)14-9-6-10-15(11-14)18-12-13-7-4-3-5-8-13;/h2,4,6,10,12,14,16,18-19H,1,3,5,7-9,11,17H2;6,9-10,12,14,17H,2-5,7-8,11,13H2,1H3;6,9-11,13,16-17H,2-5,7-8,12H2,1H3;1H4/t12-,14+,16-;;;/m1.../s1.

What are the key properties of cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane?

cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane has a molecular weight of 791.17 g/mol, XLogP of 11.19, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;3-(cyclohexylmethoxy)-N-propylaniline;methane is sourced from PubChem (CID 160696089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).