N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline

C22H28ClNO2 — CID 53388356

IUPACN-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline
SMILESCOc1cccc(NCCC2(c3ccc(Cl)cc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C22H28ClNO2/c1-21(2)16-22(12-14-26-21,17-7-9-18(23)10-8-17)11-13-24-19-5-4-6-20(15-19)25-3/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyCKWOITIAHCGAAL-UHFFFAOYSA-N
MW373.92 g/mol
LogP5.68
Rot. Bonds6

About N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline

N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline (PubChem CID 53388356) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline
PubChem CID53388356
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC NameN-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline
SMILESCOc1cccc(NCCC2(c3ccc(Cl)cc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C22H28ClNO2/c1-21(2)16-22(12-14-26-21,17-7-9-18(23)10-8-17)11-13-24-19-5-4-6-20(15-19)25-3/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyCKWOITIAHCGAAL-UHFFFAOYSA-N
XLogP5.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline (CID 53388356) is N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline is COc1cccc(NCCC2(c3ccc(Cl)cc3)CCOC(C)(C)C2)c1.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline?
The InChIKey is CKWOITIAHCGAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2/c1-21(2)16-22(12-14-26-21,17-7-9-18(23)10-8-17)11-13-24-19-5-4-6-20(15-19)25-3/h4-10,15,24H,11-14,16H2,1-3H3.
What are the key properties of N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline?
N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline has a molecular weight of 373.92 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]ethyl]-3-methoxyaniline is sourced from PubChem (CID 53388356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).