2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid

C18H28N2O2 — CID 90458916

IUPAC2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2CC2C(=O)O)cc1N
InChIInChI=1S/C18H28N2O2/c1-11(2)9-20(10-12(3)4)17-6-5-13(7-16(17)19)14-8-15(14)18(21)22/h5-7,11-12,14-15H,8-10,19H2,1-4H3,(H,21,22)
InChIKeyNMQBEIVKUGMVSL-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.58
Rot. Bonds7

About 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid

2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90458916) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90458916
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2CC2C(=O)O)cc1N
InChIInChI=1S/C18H28N2O2/c1-11(2)9-20(10-12(3)4)17-6-5-13(7-16(17)19)14-8-15(14)18(21)22/h5-7,11-12,14-15H,8-10,19H2,1-4H3,(H,21,22)
InChIKeyNMQBEIVKUGMVSL-UHFFFAOYSA-N
XLogP3.58
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid (CID 90458916) is 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C2CC2C(=O)O)cc1N.
What is the InChIKey of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NMQBEIVKUGMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-11(2)9-20(10-12(3)4)17-6-5-13(7-16(17)19)14-8-15(14)18(21)22/h5-7,11-12,14-15H,8-10,19H2,1-4H3,(H,21,22).
What are the key properties of 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid?
2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 304.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90458916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).