(2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol

C20H30Cl2N2O2 — CID 57026485

IUPAC(2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol
SMILESCCCCNC[C@H](O)CONC1=C(Cc2ccc(Cl)c(Cl)c2)CCCC1
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/h8-9,12,17,23-25H,2-7,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyMGUFLYHIBMZEHF-KRWDZBQOSA-N
MW401.38 g/mol
LogP4.64
Rot. Bonds11

About (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol

(2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol (PubChem CID 57026485) has the molecular formula C20H30Cl2N2O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol
PubChem CID57026485
Molecular FormulaC20H30Cl2N2O2
Molecular Weight401.38 g/mol
Exact Mass400.17
IUPAC Name(2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol
SMILESCCCCNC[C@H](O)CONC1=C(Cc2ccc(Cl)c(Cl)c2)CCCC1
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/h8-9,12,17,23-25H,2-7,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyMGUFLYHIBMZEHF-KRWDZBQOSA-N
XLogP4.64
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(tert-butylamino)-3-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]oxypropan-2-ol
CID 12380562
1-(butylamino)-3-[(E)-[2-[(3,4-dichlorophenyl)methyl]cyclohexylidene]amino]oxypropan-2-ol
CID 19744121
1-(Butylamino)-3-[[2-[(3,4-dichlorophenyl)methylidene]cyclohexylidene]amino]oxypropan-2-ol
CID 53753935
(2R)-1-(butylamino)-3-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxypropan-2-ol
CID 57023903
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57028505
(2S)-1-[[6-[(3-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57044586
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(propylamino)propan-2-ol
CID 57048294
(2S)-1-(butylamino)-3-[[6-[(3,4-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxypropan-2-ol
CID 57097626
6-[(3,4-dichlorophenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-methylcyclohexen-1-amine
CID 57108112
(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-piperidin-1-ylpropan-2-ol
CID 57123816
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(dimethylamino)propan-2-ol
CID 57131035
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol
CID 57142627

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol?
The IUPAC name of (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol (CID 57026485) is (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol?
The canonical SMILES for (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol is CCCCNC[C@H](O)CONC1=C(Cc2ccc(Cl)c(Cl)c2)CCCC1.
What is the InChIKey of (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol?
The InChIKey is MGUFLYHIBMZEHF-KRWDZBQOSA-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/h8-9,12,17,23-25H,2-7,10-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol?
(2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol has a molecular weight of 401.38 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(butylamino)-3-[[2-[(3,4-dichlorophenyl)methyl]cyclohexen-1-yl]amino]oxypropan-2-ol is sourced from PubChem (CID 57026485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).