N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine

C29H35NO3 — CID 67935590

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine
SMILESCOc1ccc(/C=C/c2ccccc2)c(CCC(C)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H35NO3/c1-22(30-19-18-24-12-17-28(32-3)29(20-24)33-4)10-13-26-21-27(31-2)16-15-25(26)14-11-23-8-6-5-7-9-23/h5-9,11-12,14-17,20-22,30H,10,13,18-19H2,1-4H3/b14-11+
InChIKeyYFYMJUPQZURXRZ-SDNWHVSQSA-N
MW445.60 g/mol
LogP6.04
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine (PubChem CID 67935590) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine
PubChem CID67935590
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine
SMILESCOc1ccc(/C=C/c2ccccc2)c(CCC(C)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H35NO3/c1-22(30-19-18-24-12-17-28(32-3)29(20-24)33-4)10-13-26-21-27(31-2)16-15-25(26)14-11-23-8-6-5-7-9-23/h5-9,11-12,14-17,20-22,30H,10,13,18-19H2,1-4H3/b14-11+
InChIKeyYFYMJUPQZURXRZ-SDNWHVSQSA-N
XLogP6.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
CID 67935695
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
CID 67935744
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine
CID 129362720
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)propan-2-amine
CID 119164539
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
1-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]propan-2-amine;formic acid
CID 171992261
1-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-amine
CID 115704098
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43823384
1-(4-methoxyphenyl)-N-(2-phenylethyl)propan-2-amine
CID 43508719
(2S)-N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 7446049
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine (CID 67935590) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine is COc1ccc(/C=C/c2ccccc2)c(CCC(C)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine?
The InChIKey is YFYMJUPQZURXRZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H35NO3/c1-22(30-19-18-24-12-17-28(32-3)29(20-24)33-4)10-13-26-21-27(31-2)16-15-25(26)14-11-23-8-6-5-7-9-23/h5-9,11-12,14-17,20-22,30H,10,13,18-19H2,1-4H3/b14-11+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine has a molecular weight of 445.60 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-[(E)-2-phenylethenyl]phenyl]butan-2-amine is sourced from PubChem (CID 67935590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).