1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride

C59H93ClN4O7 — CID 158231819

IUPAC1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
SMILESC.C.C.C.CNCC(c1ccc(OC)cc1)C1(O)CCCCC1.COc1ccc(C(C#N)C2(O)CCCCC2)cc1.COc1ccc(C(CN)C2(O)CCCCC2)cc1.COc1ccc(CC#N)cc1.Cl
InChIInChI=1S/C16H25NO2.C15H23NO2.C15H19NO2.C9H9NO.4CH4.ClH/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13;2*1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;1-11-9-4-2-8(3-5-9)6-7-10;;;;;/h6-9,15,17-18H,3-5,10-12H2,1-2H3;5-8,14,17H,2-4,9-11,16H2,1H3;5-8,14,17H,2-4,9-10H2,1H3;2-5H,6H2,1H3;4*1H4;1H
InChIKeyMDFWNVIENDYWNH-UHFFFAOYSA-N
MW1005.87 g/mol
LogP12.85
Rot. Bonds14

About 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride

1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride (PubChem CID 158231819) has the molecular formula C59H93ClN4O7 and a molecular weight of 1005.87 g/mol. Its IUPAC name is 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
PubChem CID158231819
Molecular FormulaC59H93ClN4O7
Molecular Weight1005.87 g/mol
Exact Mass1004.67
IUPAC Name1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride
SMILESC.C.C.C.CNCC(c1ccc(OC)cc1)C1(O)CCCCC1.COc1ccc(C(C#N)C2(O)CCCCC2)cc1.COc1ccc(C(CN)C2(O)CCCCC2)cc1.COc1ccc(CC#N)cc1.Cl
InChIInChI=1S/C16H25NO2.C15H23NO2.C15H19NO2.C9H9NO.4CH4.ClH/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13;2*1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;1-11-9-4-2-8(3-5-9)6-7-10;;;;;/h6-9,15,17-18H,3-5,10-12H2,1-2H3;5-8,14,17H,2-4,9-11,16H2,1H3;5-8,14,17H,2-4,9-10H2,1H3;2-5H,6H2,1H3;4*1H4;1H
InChIKeyMDFWNVIENDYWNH-UHFFFAOYSA-N
XLogP12.85
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.87
LogP ≤ 512.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride (CID 158231819) is 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride is C.C.C.C.CNCC(c1ccc(OC)cc1)C1(O)CCCCC1.COc1ccc(C(C#N)C2(O)CCCCC2)cc1.COc1ccc(C(CN)C2(O)CCCCC2)cc1.COc1ccc(CC#N)cc1.Cl.
What is the InChIKey of 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride?
The InChIKey is MDFWNVIENDYWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.C15H23NO2.C15H19NO2.C9H9NO.4CH4.ClH/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13;2*1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;1-11-9-4-2-8(3-5-9)6-7-10;;;;;/h6-9,15,17-18H,3-5,10-12H2,1-2H3;5-8,14,17H,2-4,9-11,16H2,1H3;5-8,14,17H,2-4,9-10H2,1H3;2-5H,6H2,1H3;4*1H4;1H.
What are the key properties of 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride?
1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride has a molecular weight of 1005.87 g/mol, XLogP of 12.85, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile;methane;2-(4-methoxyphenyl)acetonitrile;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 158231819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).