1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol

C20H30Cl2N2O2 — CID 19744121

IUPAC1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol
SMILESCCCCNCC(O)CO/N=C1\CCCCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H30Cl2N2O2/c1-2-3-10-23-13-17(25)14-26-24-20-7-5-4-6-16(20)11-15-8-9-18(21)19(22)12-15/h8-9,12,16-17,23,25H,2-7,10-11,13-14H2,1H3/b24-20+
InChIKeyXEUYGXIZGBONQG-HIXSDJFHSA-N
MW401.38 g/mol
LogP4.85
Rot. Bonds10

About 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol

1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol (PubChem CID 19744121) has the molecular formula C20H30Cl2N2O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol
PubChem CID19744121
Molecular FormulaC20H30Cl2N2O2
Molecular Weight401.38 g/mol
Exact Mass400.17
IUPAC Name1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol
SMILESCCCCNCC(O)CO/N=C1\CCCCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H30Cl2N2O2/c1-2-3-10-23-13-17(25)14-26-24-20-7-5-4-6-16(20)11-15-8-9-18(21)19(22)12-15/h8-9,12,16-17,23,25H,2-7,10-11,13-14H2,1H3/b24-20+
InChIKeyXEUYGXIZGBONQG-HIXSDJFHSA-N
XLogP4.85
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol?
The IUPAC name of 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol (CID 19744121) is 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol.
What is the SMILES notation for 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol?
The canonical SMILES for 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol is CCCCNCC(O)CO/N=C1\CCCCC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol?
The InChIKey is XEUYGXIZGBONQG-HIXSDJFHSA-N. The full InChI is InChI=1S/C20H30Cl2N2O2/c1-2-3-10-23-13-17(25)14-26-24-20-7-5-4-6-16(20)11-15-8-9-18(21)19(22)12-15/h8-9,12,16-17,23,25H,2-7,10-11,13-14H2,1H3/b24-20+.
What are the key properties of 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol?
1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol has a molecular weight of 401.38 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol is sourced from PubChem (CID 19744121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).