(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol

C18H29NO2 — CID 159218615

IUPAC(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol
SMILESCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)N(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-5-7-14-21-16-11-8-15(9-12-16)10-13-18(20)17(6-2)19(3)4/h8-13,17-18,20H,5-7,14H2,1-4H3/b13-10+/t17-,18+/m1/s1
InChIKeyIDNSYOBWROXXNL-ZQICTRMJSA-N
MW291.43 g/mol
LogP3.58
Rot. Bonds9

About (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol

(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol (PubChem CID 159218615) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol.

Molecular Properties

Compound Name(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol
PubChem CID159218615
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol
SMILESCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)N(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-5-7-14-21-16-11-8-15(9-12-16)10-13-18(20)17(6-2)19(3)4/h8-13,17-18,20H,5-7,14H2,1-4H3/b13-10+/t17-,18+/m1/s1
InChIKeyIDNSYOBWROXXNL-ZQICTRMJSA-N
XLogP3.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol
CID 159066734
(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
CID 59561748
(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-en-2-ol
CID 113360091
(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
CID 103092555
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
CID 68758050
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
10-[4-[(E,4S)-3,4-dimethyloct-1-enyl]phenoxy]decan-1-ol
CID 144756784
3-(4-butoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79348223
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol?
The IUPAC name of (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol (CID 159218615) is (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol.
What is the SMILES notation for (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol?
The canonical SMILES for (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol is CCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)N(C)C)cc1.
What is the InChIKey of (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol?
The InChIKey is IDNSYOBWROXXNL-ZQICTRMJSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-7-14-21-16-11-8-15(9-12-16)10-13-18(20)17(6-2)19(3)4/h8-13,17-18,20H,5-7,14H2,1-4H3/b13-10+/t17-,18+/m1/s1.
What are the key properties of (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol?
(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol has a molecular weight of 291.43 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol is sourced from PubChem (CID 159218615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).