3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid

C18H23NO2 — CID 77022662

IUPAC3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN(CC2CC2)CC2CC2)cc1
InChIInChI=1S/C18H23NO2/c20-18(21)10-9-14-1-3-15(4-2-14)11-19(12-16-5-6-16)13-17-7-8-17/h1-4,9-10,16-17H,5-8,11-13H2,(H,20,21)
InChIKeyFTNSDNBEZGMDII-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.41
Rot. Bonds8

About 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid

3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 77022662) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID77022662
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN(CC2CC2)CC2CC2)cc1
InChIInChI=1S/C18H23NO2/c20-18(21)10-9-14-1-3-15(4-2-14)11-19(12-16-5-6-16)13-17-7-8-17/h1-4,9-10,16-17H,5-8,11-13H2,(H,20,21)
InChIKeyFTNSDNBEZGMDII-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.41
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-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633554
(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375455
3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 77022662) is 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CN(CC2CC2)CC2CC2)cc1.
What is the InChIKey of 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is FTNSDNBEZGMDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c20-18(21)10-9-14-1-3-15(4-2-14)11-19(12-16-5-6-16)13-17-7-8-17/h1-4,9-10,16-17H,5-8,11-13H2,(H,20,21).
What are the key properties of 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 285.39 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 3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77022662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).