3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid

C18H27NO2 — CID 76909294

IUPAC3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(Cc1cccc(C=CC(=O)O)c1)CC(C)C
InChIInChI=1S/C18H27NO2/c1-14(2)11-19(12-15(3)4)13-17-7-5-6-16(10-17)8-9-18(20)21/h5-10,14-15H,11-13H2,1-4H3,(H,20,21)
InChIKeyIULBVOVATFJGCH-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.90
Rot. Bonds8

About 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76909294) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76909294
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(Cc1cccc(C=CC(=O)O)c1)CC(C)C
InChIInChI=1S/C18H27NO2/c1-14(2)11-19(12-15(3)4)13-17-7-5-6-16(10-17)8-9-18(20)21/h5-10,14-15H,11-13H2,1-4H3,(H,20,21)
InChIKeyIULBVOVATFJGCH-UHFFFAOYSA-N
XLogP3.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.90
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

3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912189

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76909294) is 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)CN(Cc1cccc(C=CC(=O)O)c1)CC(C)C.
What is the InChIKey of 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is IULBVOVATFJGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(2)11-19(12-15(3)4)13-17-7-5-6-16(10-17)8-9-18(20)21/h5-10,14-15H,11-13H2,1-4H3,(H,20,21).
What are the key properties of 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).