2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid

C15H20N2O2 — CID 150716646

IUPAC2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid
SMILESCC(=Cc1ccc(CNN2CCCC2)cc1)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-12(15(18)19)10-13-4-6-14(7-5-13)11-16-17-8-2-3-9-17/h4-7,10,16H,2-3,8-9,11H2,1H3,(H,18,19)
InChIKeyJOZZWZRKNFGKQN-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.27
Rot. Bonds5

About 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid

2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 150716646) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID150716646
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid
SMILESCC(=Cc1ccc(CNN2CCCC2)cc1)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-12(15(18)19)10-13-4-6-14(7-5-13)11-16-17-8-2-3-9-17/h4-7,10,16H,2-3,8-9,11H2,1H3,(H,18,19)
InChIKeyJOZZWZRKNFGKQN-UHFFFAOYSA-N
XLogP2.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid (CID 150716646) is 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid is CC(=Cc1ccc(CNN2CCCC2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is JOZZWZRKNFGKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(15(18)19)10-13-4-6-14(7-5-13)11-16-17-8-2-3-9-17/h4-7,10,16H,2-3,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid?
2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 150716646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).