(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid

C15H18ClNO3 — CID 114858254

IUPAC(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CCCO1)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-17(10-13-3-2-8-20-13)14-6-5-12(16)9-11(14)4-7-15(18)19/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,19)/b7-4+
InChIKeyKKYIPNPJQLSNSK-QPJJXVBHSA-N
MW295.77 g/mol
LogP3.05
Rot. Bonds5

About (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858254) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID114858254
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CCCO1)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO3/c1-17(10-13-3-2-8-20-13)14-6-5-12(16)9-11(14)4-7-15(18)19/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,19)/b7-4+
InChIKeyKKYIPNPJQLSNSK-QPJJXVBHSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
4-chloro-2-(ethylaminomethyl)-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848960
3-[2-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917921
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 104666607
1-[3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]phenyl]ethanone
CID 61432381
4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848952
4-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-2-ylmethyl)aniline
CID 114848966
5-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848953
2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861239
5-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzenecarboximidamide
CID 62493777
(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
CID 114858348
(E)-3-[5-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858150

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid (CID 114858254) is (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid is CN(CC1CCCO1)c1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is KKYIPNPJQLSNSK-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-17(10-13-3-2-8-20-13)14-6-5-12(16)9-11(14)4-7-15(18)19/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,19)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 295.77 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).