(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate

C17H26ClNO2 — CID 65126990

IUPAC(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
SMILESCC(C)(C)C(CCN)CCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClNO2/c1-17(2,3)14(10-11-19)6-9-16(20)21-12-13-4-7-15(18)8-5-13/h4-5,7-8,14H,6,9-12,19H2,1-3H3
InChIKeyPLCJUJOVLXPWKM-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.17
Rot. Bonds7

About (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate

(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate (PubChem CID 65126990) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
PubChem CID65126990
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
SMILESCC(C)(C)C(CCN)CCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClNO2/c1-17(2,3)14(10-11-19)6-9-16(20)21-12-13-4-7-15(18)8-5-13/h4-5,7-8,14H,6,9-12,19H2,1-3H3
InChIKeyPLCJUJOVLXPWKM-UHFFFAOYSA-N
XLogP4.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The IUPAC name of (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate (CID 65126990) is (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate is CC(C)(C)C(CCN)CCC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
The InChIKey is PLCJUJOVLXPWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-17(2,3)14(10-11-19)6-9-16(20)21-12-13-4-7-15(18)8-5-13/h4-5,7-8,14H,6,9-12,19H2,1-3H3.
What are the key properties of (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate?
(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate has a molecular weight of 311.85 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate is sourced from PubChem (CID 65126990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).