1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile

C31H49N3O3 — CID 70074611

IUPAC1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
SMILESCCCN(CCC)CCCOc1ccc(C#N)cc1.CCN(CC)CCCOc1ccc(C(C)O)cc1
InChIInChI=1S/C16H24N2O.C15H25NO2/c1-3-10-18(11-4-2)12-5-13-19-16-8-6-15(14-17)7-9-16;1-4-16(5-2)11-6-12-18-15-9-7-14(8-10-15)13(3)17/h6-9H,3-5,10-13H2,1-2H3;7-10,13,17H,4-6,11-12H2,1-3H3
InChIKeyAYWPLNGNLSGVBI-UHFFFAOYSA-N
MW511.75 g/mol
LogP6.30
Rot. Bonds17

About 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile

1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile (PubChem CID 70074611) has the molecular formula C31H49N3O3 and a molecular weight of 511.75 g/mol. Its IUPAC name is 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
PubChem CID70074611
Molecular FormulaC31H49N3O3
Molecular Weight511.75 g/mol
Exact Mass511.38
IUPAC Name1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
SMILESCCCN(CCC)CCCOc1ccc(C#N)cc1.CCN(CC)CCCOc1ccc(C(C)O)cc1
InChIInChI=1S/C16H24N2O.C15H25NO2/c1-3-10-18(11-4-2)12-5-13-19-16-8-6-15(14-17)7-9-16;1-4-16(5-2)11-6-12-18-15-9-7-14(8-10-15)13(3)17/h6-9H,3-5,10-13H2,1-2H3;7-10,13,17H,4-6,11-12H2,1-3H3
InChIKeyAYWPLNGNLSGVBI-UHFFFAOYSA-N
XLogP6.30
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63956799
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]benzonitrile
CID 79477641
4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
CID 103188933
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
N-ethyl-3-(4-fluorophenoxy)-N-propylpropan-1-amine
CID 171832104
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
3-(diethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073822
4-decoxybenzonitrile
CID 19021371
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile?
The IUPAC name of 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile (CID 70074611) is 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile.
What is the SMILES notation for 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile?
The canonical SMILES for 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile is CCCN(CCC)CCCOc1ccc(C#N)cc1.CCN(CC)CCCOc1ccc(C(C)O)cc1.
What is the InChIKey of 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile?
The InChIKey is AYWPLNGNLSGVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C15H25NO2/c1-3-10-18(11-4-2)12-5-13-19-16-8-6-15(14-17)7-9-16;1-4-16(5-2)11-6-12-18-15-9-7-14(8-10-15)13(3)17/h6-9H,3-5,10-13H2,1-2H3;7-10,13,17H,4-6,11-12H2,1-3H3.
What are the key properties of 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile?
1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile has a molecular weight of 511.75 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile is sourced from PubChem (CID 70074611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).