N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline

C22H29NO — CID 53387232

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline
SMILESCc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C22H29NO/c1-18-8-7-11-20(16-18)23-14-12-22(19-9-5-4-6-10-19)13-15-24-21(2,3)17-22/h4-11,16,23H,12-15,17H2,1-3H3
InChIKeyOOHOVJKNQNTSOG-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.32
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline (PubChem CID 53387232) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline
PubChem CID53387232
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline
SMILESCc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1
InChIInChI=1S/C22H29NO/c1-18-8-7-11-20(16-18)23-14-12-22(19-9-5-4-6-10-19)13-15-24-21(2,3)17-22/h4-11,16,23H,12-15,17H2,1-3H3
InChIKeyOOHOVJKNQNTSOG-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline (CID 53387232) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline is Cc1cccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)c1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline?
The InChIKey is OOHOVJKNQNTSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-18-8-7-11-20(16-18)23-14-12-22(19-9-5-4-6-10-19)13-15-24-21(2,3)17-22/h4-11,16,23H,12-15,17H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline has a molecular weight of 323.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-methylaniline is sourced from PubChem (CID 53387232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).