(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid

C16H23NO2 — CID 70466876

IUPAC(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid
SMILESCCCC(C)c1cc(/C=C/C(=O)O)ccc1N(C)C
InChIInChI=1S/C16H23NO2/c1-5-6-12(2)14-11-13(8-10-16(18)19)7-9-15(14)17(3)4/h7-12H,5-6H2,1-4H3,(H,18,19)/b10-8+
InChIKeyNCRLTRIJPIOCGN-CSKARUKUSA-N
MW261.37 g/mol
LogP3.75
Rot. Bonds6

About (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid

(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid (PubChem CID 70466876) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid
PubChem CID70466876
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid
SMILESCCCC(C)c1cc(/C=C/C(=O)O)ccc1N(C)C
InChIInChI=1S/C16H23NO2/c1-5-6-12(2)14-11-13(8-10-16(18)19)7-9-15(14)17(3)4/h7-12H,5-6H2,1-4H3,(H,18,19)/b10-8+
InChIKeyNCRLTRIJPIOCGN-CSKARUKUSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064799
(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
CID 114062940
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43271505
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
CID 23037284
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid (CID 70466876) is (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid is CCCC(C)c1cc(/C=C/C(=O)O)ccc1N(C)C.
What is the InChIKey of (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid?
The InChIKey is NCRLTRIJPIOCGN-CSKARUKUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-6-12(2)14-11-13(8-10-16(18)19)7-9-15(14)17(3)4/h7-12H,5-6H2,1-4H3,(H,18,19)/b10-8+.
What are the key properties of (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid?
(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid is sourced from PubChem (CID 70466876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).