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

C23H31NO3 — CID 53387553

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C23H31NO3/c1-22(2)17-23(13-15-27-22,18-8-6-5-7-9-18)12-14-24-19-10-11-20(25-3)21(16-19)26-4/h5-11,16,24H,12-15,17H2,1-4H3
InChIKeyRXRNRRDRMFLJER-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.03
Rot. Bonds7

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

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline (PubChem CID 53387553) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline
PubChem CID53387553
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C23H31NO3/c1-22(2)17-23(13-15-27-22,18-8-6-5-7-9-18)12-14-24-19-10-11-20(25-3)21(16-19)26-4/h5-11,16,24H,12-15,17H2,1-4H3
InChIKeyRXRNRRDRMFLJER-UHFFFAOYSA-N
XLogP5.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline (CID 53387553) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline is COc1ccc(NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1OC.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline?
The InChIKey is RXRNRRDRMFLJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-22(2)17-23(13-15-27-22,18-8-6-5-7-9-18)12-14-24-19-10-11-20(25-3)21(16-19)26-4/h5-11,16,24H,12-15,17H2,1-4H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline has a molecular weight of 369.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 53387553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).