(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine

C13H19NO — CID 171225050

IUPAC(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(C)c(OC)c1
InChIInChI=1S/C13H19NO/c1-9(2)7-12(14)11-6-5-10(3)13(8-11)15-4/h5-6,8,12H,1,7,14H2,2-4H3/t12-/m0/s1
InChIKeyMHTRFOFTPHSDBU-LBPRGKRZSA-N
MW205.30 g/mol
LogP2.97
Rot. Bonds4

About (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine

(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine (PubChem CID 171225050) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
PubChem CID171225050
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(C)c(OC)c1
InChIInChI=1S/C13H19NO/c1-9(2)7-12(14)11-6-5-10(3)13(8-11)15-4/h5-6,8,12H,1,7,14H2,2-4H3/t12-/m0/s1
InChIKeyMHTRFOFTPHSDBU-LBPRGKRZSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 105004270
(1S)-1-(3-fluoro-4-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171221019
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbut-3-en-1-amine
CID 171216475
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine (CID 171225050) is (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1ccc(C)c(OC)c1.
What is the InChIKey of (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine?
The InChIKey is MHTRFOFTPHSDBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO/c1-9(2)7-12(14)11-6-5-10(3)13(8-11)15-4/h5-6,8,12H,1,7,14H2,2-4H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine?
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 171225050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).