(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid

C16H23NO2 — CID 109375462

IUPAC(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCCCN(C)Cc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-3-4-5-11-17(2)13-15-8-6-7-14(12-15)9-10-16(18)19/h6-10,12H,3-5,11,13H2,1-2H3,(H,18,19)/b10-9+
InChIKeyQWAOJVWEAOZZMV-MDZDMXLPSA-N
MW261.37 g/mol
LogP3.41
Rot. Bonds8

About (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 109375462) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID109375462
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCCCN(C)Cc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-3-4-5-11-17(2)13-15-8-6-7-14(12-15)9-10-16(18)19/h6-10,12H,3-5,11,13H2,1-2H3,(H,18,19)/b10-9+
InChIKeyQWAOJVWEAOZZMV-MDZDMXLPSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912093
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid (CID 109375462) is (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid is CCCCCN(C)Cc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is QWAOJVWEAOZZMV-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-5-11-17(2)13-15-8-6-7-14(12-15)9-10-16(18)19/h6-10,12H,3-5,11,13H2,1-2H3,(H,18,19)/b10-9+.
What are the key properties of (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).