N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine

C27H31NO2 — CID 67771766

IUPACN,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine
SMILESCC/C=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO2/c1-4-8-27(23-11-15-25(16-12-23)29-20-19-28(2)3)24-13-17-26(18-14-24)30-21-22-9-6-5-7-10-22/h5-18H,4,19-21H2,1-3H3/b27-8+
InChIKeyAZMDMOFXLKEGDB-FLUNURKVSA-N
MW401.55 g/mol
LogP6.05
Rot. Bonds10

About N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine (PubChem CID 67771766) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine
PubChem CID67771766
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC NameN,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine
SMILESCC/C=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO2/c1-4-8-27(23-11-15-25(16-12-23)29-20-19-28(2)3)24-13-17-26(18-14-24)30-21-22-9-6-5-7-10-22/h5-18H,4,19-21H2,1-3H3/b27-8+
InChIKeyAZMDMOFXLKEGDB-FLUNURKVSA-N
XLogP6.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 18988705
(Z)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylprop-2-en-1-ol
CID 57407502
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
1-phenylmethoxy-4-propoxybenzene
CID 10728874
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-2-en-1-ol
CID 123847593
N',N'-dimethyl-N-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2966257
2-[4-(1,3-diphenylpentan-2-yl)phenoxy]-N,N-dimethylethanamine
CID 143961238
N',N'-dimethyl-N-(4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 82096405
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine (CID 67771766) is N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine is CC/C=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine?
The InChIKey is AZMDMOFXLKEGDB-FLUNURKVSA-N. The full InChI is InChI=1S/C27H31NO2/c1-4-8-27(23-11-15-25(16-12-23)29-20-19-28(2)3)24-13-17-26(18-14-24)30-21-22-9-6-5-7-10-22/h5-18H,4,19-21H2,1-3H3/b27-8+.
What are the key properties of N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine has a molecular weight of 401.55 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 67771766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).