2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid

C15H19Cl2NO2 — CID 90907402

IUPAC2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid
SMILESNCC1CCCCC1(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO2/c16-12-5-4-10(7-13(12)17)15(8-14(19)20)6-2-1-3-11(15)9-18/h4-5,7,11H,1-3,6,8-9,18H2,(H,19,20)
InChIKeyYXPOEZTVZVKFBM-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid

2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid (PubChem CID 90907402) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid
PubChem CID90907402
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid
SMILESNCC1CCCCC1(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO2/c16-12-5-4-10(7-13(12)17)15(8-14(19)20)6-2-1-3-11(15)9-18/h4-5,7,11H,1-3,6,8-9,18H2,(H,19,20)
InChIKeyYXPOEZTVZVKFBM-UHFFFAOYSA-N
XLogP3.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid (CID 90907402) is 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid is NCC1CCCCC1(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid?
The InChIKey is YXPOEZTVZVKFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c16-12-5-4-10(7-13(12)17)15(8-14(19)20)6-2-1-3-11(15)9-18/h4-5,7,11H,1-3,6,8-9,18H2,(H,19,20).
What are the key properties of 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid?
2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid has a molecular weight of 316.23 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-1-(3,4-dichlorophenyl)cyclohexyl]acetic acid is sourced from PubChem (CID 90907402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).