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

C16H23NO2 — CID 109375301

IUPAC(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCC(C)N(C)Cc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C16H23NO2/c1-4-7-13(2)17(3)12-15-9-6-5-8-14(15)10-11-16(18)19/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,18,19)/b11-10+
InChIKeyRZXASDNMVCPNLA-ZHACJKMWSA-N
MW261.37 g/mol
LogP3.40
Rot. Bonds7

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

(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 109375301) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID109375301
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCC(C)N(C)Cc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C16H23NO2/c1-4-7-13(2)17(3)12-15-9-6-5-8-14(15)10-11-16(18)19/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,18,19)/b11-10+
InChIKeyRZXASDNMVCPNLA-ZHACJKMWSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid
CID 142769412
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 109375301) is (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is CCCC(C)N(C)Cc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is RZXASDNMVCPNLA-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-7-13(2)17(3)12-15-9-6-5-8-14(15)10-11-16(18)19/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,18,19)/b11-10+.
What are the key properties of (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).