N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine

C27H31NO — CID 3037296

IUPACN,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(\c1ccc(C)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H31NO/c1-5-26(22-9-7-6-8-10-22)27(23-13-11-21(2)12-14-23)24-15-17-25(18-16-24)29-20-19-28(3)4/h6-18H,5,19-20H2,1-4H3/b27-26-
InChIKeyWXTLHLIBHUYVSV-RQZHXJHFSA-N
MW385.55 g/mol
LogP6.30
Rot. Bonds8

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

N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 3037296) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
PubChem CID3037296
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC NameN,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(\c1ccc(C)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H31NO/c1-5-26(22-9-7-6-8-10-22)27(23-13-11-21(2)12-14-23)24-15-17-25(18-16-24)29-20-19-28(3)4/h6-18H,5,19-20H2,1-4H3/b27-26-
InChIKeyWXTLHLIBHUYVSV-RQZHXJHFSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylphenyl)but-1-enyl]phenol
CID 70452979
CID 123937819
CID 123937819
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
CID 3035644
N,N-dimethyl-2-[4-[(Z)-1-[4-(oxiran-2-yl)phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509093
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 3037296) is N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine is CC/C(=C(\c1ccc(C)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
The InChIKey is WXTLHLIBHUYVSV-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H31NO/c1-5-26(22-9-7-6-8-10-22)27(23-13-11-21(2)12-14-23)24-15-17-25(18-16-24)29-20-19-28(3)4/h6-18H,5,19-20H2,1-4H3/b27-26-.
What are the key properties of N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 385.55 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 3037296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).