3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid

C12H14ClNO2 — CID 115043367

IUPAC3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
SMILESNCC1CC(C(=O)O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO2/c13-10-3-1-9(2-4-10)12(11(15)16)5-8(6-12)7-14/h1-4,8H,5-7,14H2,(H,15,16)
InChIKeyUGVZNXRESSIWCU-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.03
Rot. Bonds3

About 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid

3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 115043367) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
PubChem CID115043367
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
SMILESNCC1CC(C(=O)O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO2/c13-10-3-1-9(2-4-10)12(11(15)16)5-8(6-12)7-14/h1-4,8H,5-7,14H2,(H,15,16)
InChIKeyUGVZNXRESSIWCU-UHFFFAOYSA-N
XLogP2.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid (CID 115043367) is 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid is NCC1CC(C(=O)O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is UGVZNXRESSIWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-3-1-9(2-4-10)12(11(15)16)5-8(6-12)7-14/h1-4,8H,5-7,14H2,(H,15,16).
What are the key properties of 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid?
3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115043367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).