4-(3-propan-2-ylphenoxy)but-2-en-1-amine

C13H19NO — CID 77110614

IUPAC4-(3-propan-2-ylphenoxy)but-2-en-1-amine
SMILESCC(C)c1cccc(OCC=CCN)c1
InChIInChI=1S/C13H19NO/c1-11(2)12-6-5-7-13(10-12)15-9-4-3-8-14/h3-7,10-11H,8-9,14H2,1-2H3
InChIKeyBVXUJRYWIXPSGY-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.70
Rot. Bonds5

About 4-(3-propan-2-ylphenoxy)but-2-en-1-amine

4-(3-propan-2-ylphenoxy)but-2-en-1-amine (PubChem CID 77110614) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenoxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(3-propan-2-ylphenoxy)but-2-en-1-amine
PubChem CID77110614
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-(3-propan-2-ylphenoxy)but-2-en-1-amine
SMILESCC(C)c1cccc(OCC=CCN)c1
InChIInChI=1S/C13H19NO/c1-11(2)12-6-5-7-13(10-12)15-9-4-3-8-14/h3-7,10-11H,8-9,14H2,1-2H3
InChIKeyBVXUJRYWIXPSGY-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.70
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

2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
4-(2-methyl-5-propan-2-ylphenoxy)but-2-en-1-amine
CID 77110625
1-[3-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 60880709
4-naphthalen-2-yloxybut-2-en-1-amine
CID 77110191
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
(1S)-1-(3-but-2-enoxyphenyl)ethanol
CID 78934397
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
1-(3-propan-2-ylphenoxy)butan-2-amine
CID 62039542
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
2-methyl-1-(3-prop-2-enoxyphenyl)propan-1-amine
CID 123363290

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylphenoxy)but-2-en-1-amine?
The IUPAC name of 4-(3-propan-2-ylphenoxy)but-2-en-1-amine (CID 77110614) is 4-(3-propan-2-ylphenoxy)but-2-en-1-amine.
What is the SMILES notation for 4-(3-propan-2-ylphenoxy)but-2-en-1-amine?
The canonical SMILES for 4-(3-propan-2-ylphenoxy)but-2-en-1-amine is CC(C)c1cccc(OCC=CCN)c1.
What is the InChIKey of 4-(3-propan-2-ylphenoxy)but-2-en-1-amine?
The InChIKey is BVXUJRYWIXPSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-11(2)12-6-5-7-13(10-12)15-9-4-3-8-14/h3-7,10-11H,8-9,14H2,1-2H3.
What are the key properties of 4-(3-propan-2-ylphenoxy)but-2-en-1-amine?
4-(3-propan-2-ylphenoxy)but-2-en-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenoxy)but-2-en-1-amine is sourced from PubChem (CID 77110614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).