2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid

C12H14ClNO3 — CID 57127428

IUPAC2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid
SMILESC=C(NOCC(Cl)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-9(12(15)16)14-17-8-11(13)7-10-5-3-2-4-6-10/h2-6,11,14H,1,7-8H2,(H,15,16)
InChIKeyBXKFFFZJRSQKIS-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.96
Rot. Bonds7

About 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid

2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid (PubChem CID 57127428) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid
PubChem CID57127428
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid
SMILESC=C(NOCC(Cl)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-9(12(15)16)14-17-8-11(13)7-10-5-3-2-4-6-10/h2-6,11,14H,1,7-8H2,(H,15,16)
InChIKeyBXKFFFZJRSQKIS-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid?
The IUPAC name of 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid (CID 57127428) is 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid?
The canonical SMILES for 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid is C=C(NOCC(Cl)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid?
The InChIKey is BXKFFFZJRSQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-9(12(15)16)14-17-8-11(13)7-10-5-3-2-4-6-10/h2-6,11,14H,1,7-8H2,(H,15,16).
What are the key properties of 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid?
2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid has a molecular weight of 255.70 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-phenylpropoxy)amino]prop-2-enoic acid is sourced from PubChem (CID 57127428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).