1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid

C12H14INO2 — CID 81167632

IUPAC1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2ccc(I)cc2)CCC1
InChIInChI=1S/C12H14INO2/c13-10-4-2-9(3-5-10)8-14-12(11(15)16)6-1-7-12/h2-5,14H,1,6-8H2,(H,15,16)
InChIKeyRYCBAPUQOUYMJU-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.39
Rot. Bonds4

About 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid

1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid (PubChem CID 81167632) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid
PubChem CID81167632
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2ccc(I)cc2)CCC1
InChIInChI=1S/C12H14INO2/c13-10-4-2-9(3-5-10)8-14-12(11(15)16)6-1-7-12/h2-5,14H,1,6-8H2,(H,15,16)
InChIKeyRYCBAPUQOUYMJU-UHFFFAOYSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-iodophenyl)methylamino]cyclobutane-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

Related Compounds

1-[(4-chlorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81168085
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
1-[(3-hydroxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167827
1-[(4-iodobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158516
1-[(4-pyrazol-1-ylphenyl)methylamino]cyclopentane-1-carboxylic acid
CID 136516250
1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167287
1-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]cyclopropane-1-carboxylic acid
CID 141243932
1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 67025452
4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid
CID 65075754
1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81168189
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid (CID 81167632) is 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1(NCc2ccc(I)cc2)CCC1.
What is the InChIKey of 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is RYCBAPUQOUYMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c13-10-4-2-9(3-5-10)8-14-12(11(15)16)6-1-7-12/h2-5,14H,1,6-8H2,(H,15,16).
What are the key properties of 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid?
1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 331.15 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).