(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine

C20H25NO3 — CID 101268335

IUPAC(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H25NO3/c1-5-9-17(21-14-15-10-7-6-8-11-15)16-12-18(22-2)20(24-4)19(13-16)23-3/h5-8,10-13,17,21H,1,9,14H2,2-4H3/t17-/m1/s1
InChIKeyOORRILHNCIEDBA-QGZVFWFLSA-N
MW327.42 g/mol
LogP4.12
Rot. Bonds9

About (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine

(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine (PubChem CID 101268335) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
PubChem CID101268335
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H25NO3/c1-5-9-17(21-14-15-10-7-6-8-11-15)16-12-18(22-2)20(24-4)19(13-16)23-3/h5-8,10-13,17,21H,1,9,14H2,2-4H3/t17-/m1/s1
InChIKeyOORRILHNCIEDBA-QGZVFWFLSA-N
XLogP4.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylpropan-1-amine
CID 86941425
(1R)-N-[(4-methoxyphenyl)methyl]-1-naphthalen-2-ylbut-3-en-1-amine
CID 135000197
(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
CID 2431007
N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine
CID 102395596
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 61380659
N-benzyl-1-(2-methoxyphenyl)propan-1-amine
CID 43435153
N-benzyl-1-(5-bromo-2-methoxyphenyl)ethane-1,2-diamine
CID 65383167
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 119126875
N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine
CID 3113916
(1R)-1-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 10802793
N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
CID 7061567

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine?
The IUPAC name of (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine (CID 101268335) is (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine is C=CC[C@@H](NCc1ccccc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine?
The InChIKey is OORRILHNCIEDBA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-9-17(21-14-15-10-7-6-8-11-15)16-12-18(22-2)20(24-4)19(13-16)23-3/h5-8,10-13,17,21H,1,9,14H2,2-4H3/t17-/m1/s1.
What are the key properties of (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine?
(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine has a molecular weight of 327.42 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 101268335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).