1-(2-aminophenyl)hexyl prop-2-enoate

C15H21NO2 — CID 70261275

IUPAC1-(2-aminophenyl)hexyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)c1ccccc1N
InChIInChI=1S/C15H21NO2/c1-3-5-6-11-14(18-15(17)4-2)12-9-7-8-10-13(12)16/h4,7-10,14H,2-3,5-6,11,16H2,1H3
InChIKeyDHTAGPMLZCUEJV-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.62
Rot. Bonds7

About 1-(2-aminophenyl)hexyl prop-2-enoate

1-(2-aminophenyl)hexyl prop-2-enoate (PubChem CID 70261275) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(2-aminophenyl)hexyl prop-2-enoate.

Molecular Properties

Compound Name1-(2-aminophenyl)hexyl prop-2-enoate
PubChem CID70261275
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(2-aminophenyl)hexyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCC)c1ccccc1N
InChIInChI=1S/C15H21NO2/c1-3-5-6-11-14(18-15(17)4-2)12-9-7-8-10-13(12)16/h4,7-10,14H,2-3,5-6,11,16H2,1H3
InChIKeyDHTAGPMLZCUEJV-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-pyridinyl)dodecyl prop-2-enoate
CID 175037946
1-(4-hydroxyphenyl)hexyl prop-2-enoate
CID 163283433
docosan-11-yl prop-2-enoate;styrene
CID 175112193
CID 70193302
CID 70193302
1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate
CID 141307339
2-(2-aminophenyl)octanamide
CID 141183798
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
2-icosan-9-ylaniline
CID 22408958
octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)hexyl prop-2-enoate?
The IUPAC name of 1-(2-aminophenyl)hexyl prop-2-enoate (CID 70261275) is 1-(2-aminophenyl)hexyl prop-2-enoate.
What is the SMILES notation for 1-(2-aminophenyl)hexyl prop-2-enoate?
The canonical SMILES for 1-(2-aminophenyl)hexyl prop-2-enoate is C=CC(=O)OC(CCCCC)c1ccccc1N.
What is the InChIKey of 1-(2-aminophenyl)hexyl prop-2-enoate?
The InChIKey is DHTAGPMLZCUEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-5-6-11-14(18-15(17)4-2)12-9-7-8-10-13(12)16/h4,7-10,14H,2-3,5-6,11,16H2,1H3.
What are the key properties of 1-(2-aminophenyl)hexyl prop-2-enoate?
1-(2-aminophenyl)hexyl prop-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)hexyl prop-2-enoate is sourced from PubChem (CID 70261275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).