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

C17H21NO2 — CID 77022676

IUPAC3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N(CC2CC2)CC2CC2)cc1
InChIInChI=1S/C17H21NO2/c19-17(20)10-7-13-5-8-16(9-6-13)18(11-14-1-2-14)12-15-3-4-15/h5-10,14-15H,1-4,11-12H2,(H,19,20)
InChIKeyXPCXSTQGOUQSQW-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.41
Rot. Bonds7

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

3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 77022676) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID77022676
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N(CC2CC2)CC2CC2)cc1
InChIInChI=1S/C17H21NO2/c19-17(20)10-7-13-5-8-16(9-6-13)18(11-14-1-2-14)12-15-3-4-15/h5-10,14-15H,1-4,11-12H2,(H,19,20)
InChIKeyXPCXSTQGOUQSQW-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.41
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

(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633554
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76988500
3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76950847
3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
CID 77008830
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
CID 5357697

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid (CID 77022676) is 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(N(CC2CC2)CC2CC2)cc1.
What is the InChIKey of 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is XPCXSTQGOUQSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(20)10-7-13-5-8-16(9-6-13)18(11-14-1-2-14)12-15-3-4-15/h5-10,14-15H,1-4,11-12H2,(H,19,20).
What are the key properties of 3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid?
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.41, 7 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]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77022676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).