4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline

C21H26ClNO — CID 53387720

IUPAC4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccc(Cl)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C21H26ClNO/c1-20(2)16-21(13-15-24-20,17-6-4-3-5-7-17)12-14-23-19-10-8-18(22)9-11-19/h3-11,23H,12-16H2,1-2H3
InChIKeyIXZXEKVBTXTPGR-UHFFFAOYSA-N
MW343.90 g/mol
LogP5.67
Rot. Bonds5

About 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline

4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (PubChem CID 53387720) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
PubChem CID53387720
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
SMILESCC1(C)CC(CCNc2ccc(Cl)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C21H26ClNO/c1-20(2)16-21(13-15-24-20,17-6-4-3-5-7-17)12-14-23-19-10-8-18(22)9-11-19/h3-11,23H,12-16H2,1-2H3
InChIKeyIXZXEKVBTXTPGR-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline (CID 53387720) is 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is CC1(C)CC(CCNc2ccc(Cl)cc2)(c2ccccc2)CCO1.
What is the InChIKey of 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
The InChIKey is IXZXEKVBTXTPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO/c1-20(2)16-21(13-15-24-20,17-6-4-3-5-7-17)12-14-23-19-10-8-18(22)9-11-19/h3-11,23H,12-16H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline?
4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline has a molecular weight of 343.90 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline is sourced from PubChem (CID 53387720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).