(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol

C19H29ClN2O2 — CID 57076175

IUPAC(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](O)CN(C)C
InChIInChI=1S/C19H29ClN2O2/c1-15(2)5-11-18(21-24-14-19(23)13-22(3)4)12-8-16-6-9-17(20)10-7-16/h6-12,15,19,21,23H,5,13-14H2,1-4H3/t19-/m1/s1
InChIKeyQJSMLPKCDQMQOO-LJQANCHMSA-N
MW352.91 g/mol
LogP3.73
Rot. Bonds10

About (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol

(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol (PubChem CID 57076175) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol
PubChem CID57076175
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](O)CN(C)C
InChIInChI=1S/C19H29ClN2O2/c1-15(2)5-11-18(21-24-14-19(23)13-22(3)4)12-8-16-6-9-17(20)10-7-16/h6-12,15,19,21,23H,5,13-14H2,1-4H3/t19-/m1/s1
InChIKeyQJSMLPKCDQMQOO-LJQANCHMSA-N
XLogP3.73
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
(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
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57038779
(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
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 57070555
6-[(4-chlorophenyl)methylidene]-N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-2-methylcyclohexen-1-amine
CID 57089829
(2S)-1-(butylamino)-3-[[6-[(3,4-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxypropan-2-ol
CID 57097626
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol?
The IUPAC name of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol (CID 57076175) is (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol is CC(C)CC=C(C=Cc1ccc(Cl)cc1)NOC[C@H](O)CN(C)C.
What is the InChIKey of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol?
The InChIKey is QJSMLPKCDQMQOO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-15(2)5-11-18(21-24-14-19(23)13-22(3)4)12-8-16-6-9-17(20)10-7-16/h6-12,15,19,21,23H,5,13-14H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol?
(2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol has a molecular weight of 352.91 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-(4-chlorophenyl)-6-methylhepta-1,3-dien-3-yl]amino]oxy-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 57076175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).