N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine

C31H38FNO — CID 18650177

IUPACN-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(CC)(CC)CF)cc1)c1ccccc1
InChIInChI=1S/C31H38FNO/c1-5-29(25-14-10-8-11-15-25)30(26-16-12-9-13-17-26)27-18-20-28(21-19-27)34-23-22-33(4)31(6-2,7-3)24-32/h8-21H,5-7,22-24H2,1-4H3/b30-29-
InChIKeyVOROQSHMZDEHTQ-FLWNBWAVSA-N
MW459.65 g/mol
LogP7.89
Rot. Bonds12

About N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine

N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine (PubChem CID 18650177) has the molecular formula C31H38FNO and a molecular weight of 459.65 g/mol. Its IUPAC name is N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine.

Molecular Properties

Compound NameN-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine
PubChem CID18650177
Molecular FormulaC31H38FNO
Molecular Weight459.65 g/mol
Exact Mass459.29
IUPAC NameN-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(CC)(CC)CF)cc1)c1ccccc1
InChIInChI=1S/C31H38FNO/c1-5-29(25-14-10-8-11-15-25)30(26-16-12-9-13-17-26)27-18-20-28(21-19-27)34-23-22-33(4)31(6-2,7-3)24-32/h8-21H,5-7,22-24H2,1-4H3/b30-29-
InChIKeyVOROQSHMZDEHTQ-FLWNBWAVSA-N
XLogP7.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 57.89
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

N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 67854533
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
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl propanoate
CID 174408704
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-methoxy-N-methylphosphonamidic acid
CID 76835085
[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl acetate
CID 67397679
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
CID 123937819
CID 123937819

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine?
The IUPAC name of N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine (CID 18650177) is N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine.
What is the SMILES notation for N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine?
The canonical SMILES for N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(CC)(CC)CF)cc1)c1ccccc1.
What is the InChIKey of N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine?
The InChIKey is VOROQSHMZDEHTQ-FLWNBWAVSA-N. The full InChI is InChI=1S/C31H38FNO/c1-5-29(25-14-10-8-11-15-25)30(26-16-12-9-13-17-26)27-18-20-28(21-19-27)34-23-22-33(4)31(6-2,7-3)24-32/h8-21H,5-7,22-24H2,1-4H3/b30-29-.
What are the key properties of N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine?
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine has a molecular weight of 459.65 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-(fluoromethyl)-N-methylpentan-3-amine is sourced from PubChem (CID 18650177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).