(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine

C14H21NO3 — CID 171219154

IUPAC(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-5-6-7-11(15)10-8-12(16-2)14(18-4)13(9-10)17-3/h5,8-9,11H,1,6-7,15H2,2-4H3/t11-/m0/s1
InChIKeyVIGSYHOYIAWRRA-NSHDSACASA-N
MW251.33 g/mol
LogP2.68
Rot. Bonds7

About (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine

(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine (PubChem CID 171219154) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
PubChem CID171219154
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-5-6-7-11(15)10-8-12(16-2)14(18-4)13(9-10)17-3/h5,8-9,11H,1,6-7,15H2,2-4H3/t11-/m0/s1
InChIKeyVIGSYHOYIAWRRA-NSHDSACASA-N
XLogP2.68
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.68
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

4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171235008
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pent-4-en-1-amine
CID 171221566
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933323
1-(2-methoxyphenyl)pent-4-en-1-amine
CID 15884723
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 171312849

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine?
The IUPAC name of (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine (CID 171219154) is (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine.
What is the SMILES notation for (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine?
The canonical SMILES for (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine is C=CCC[C@H](N)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine?
The InChIKey is VIGSYHOYIAWRRA-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-6-7-11(15)10-8-12(16-2)14(18-4)13(9-10)17-3/h5,8-9,11H,1,6-7,15H2,2-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine?
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine has a molecular weight of 251.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine is sourced from PubChem (CID 171219154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).