2-(4-phenylbutoxyamino)prop-2-enoic acid

C13H17NO3 — CID 56628891

IUPAC2-(4-phenylbutoxyamino)prop-2-enoic acid
SMILESC=C(NOCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-11(13(15)16)14-17-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,14H,1,5-6,9-10H2,(H,15,16)
InChIKeyHSVDBOJTHDXMQG-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.13
Rot. Bonds8

About 2-(4-phenylbutoxyamino)prop-2-enoic acid

2-(4-phenylbutoxyamino)prop-2-enoic acid (PubChem CID 56628891) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(4-phenylbutoxyamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-phenylbutoxyamino)prop-2-enoic acid
PubChem CID56628891
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(4-phenylbutoxyamino)prop-2-enoic acid
SMILESC=C(NOCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-11(13(15)16)14-17-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,14H,1,5-6,9-10H2,(H,15,16)
InChIKeyHSVDBOJTHDXMQG-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
3-Fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56993438
3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
2-[3-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
3-Fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
CID 57228540
2-[3-[3-(Trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
CID 57270717
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
CID 143149453
5-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 176142591
(2Z,4Z)-6-(4-fluorophenyl)-2-(hydroxyamino)hexa-2,4-dienoic acid
CID 143149454
(Z)-2-amino-4-phenylbut-2-enoic acid
CID 19612391
2-Aminoprop-2-enoic acid;styrene
CID 19903042

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutoxyamino)prop-2-enoic acid?
The IUPAC name of 2-(4-phenylbutoxyamino)prop-2-enoic acid (CID 56628891) is 2-(4-phenylbutoxyamino)prop-2-enoic acid.
What is the SMILES notation for 2-(4-phenylbutoxyamino)prop-2-enoic acid?
The canonical SMILES for 2-(4-phenylbutoxyamino)prop-2-enoic acid is C=C(NOCCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(4-phenylbutoxyamino)prop-2-enoic acid?
The InChIKey is HSVDBOJTHDXMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-11(13(15)16)14-17-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,14H,1,5-6,9-10H2,(H,15,16).
What are the key properties of 2-(4-phenylbutoxyamino)prop-2-enoic acid?
2-(4-phenylbutoxyamino)prop-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutoxyamino)prop-2-enoic acid is sourced from PubChem (CID 56628891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).