N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine

C29H42N2O — CID 126659353

IUPACN-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine
SMILESCCc1cc(C(C)NOCc2ccc(C3CCCCC3)c(C)c2)ccc1CN1CC(C)C1
InChIInChI=1S/C29H42N2O/c1-5-25-16-27(12-13-28(25)19-31-17-21(2)18-31)23(4)30-32-20-24-11-14-29(22(3)15-24)26-9-7-6-8-10-26/h11-16,21,23,26,30H,5-10,17-20H2,1-4H3
InChIKeyLSFFQCSAXDILLB-UHFFFAOYSA-N
MW434.67 g/mol
LogP6.84
Rot. Bonds9

About N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine

N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine (PubChem CID 126659353) has the molecular formula C29H42N2O and a molecular weight of 434.67 g/mol. Its IUPAC name is N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine
PubChem CID126659353
Molecular FormulaC29H42N2O
Molecular Weight434.67 g/mol
Exact Mass434.33
IUPAC NameN-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine
SMILESCCc1cc(C(C)NOCc2ccc(C3CCCCC3)c(C)c2)ccc1CN1CC(C)C1
InChIInChI=1S/C29H42N2O/c1-5-25-16-27(12-13-28(25)19-31-17-21(2)18-31)23(4)30-32-20-24-11-14-29(22(3)15-24)26-9-7-6-8-10-26/h11-16,21,23,26,30H,5-10,17-20H2,1-4H3
InChIKeyLSFFQCSAXDILLB-UHFFFAOYSA-N
XLogP6.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine?
The IUPAC name of N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine (CID 126659353) is N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine.
What is the SMILES notation for N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine?
The canonical SMILES for N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine is CCc1cc(C(C)NOCc2ccc(C3CCCCC3)c(C)c2)ccc1CN1CC(C)C1.
What is the InChIKey of N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine?
The InChIKey is LSFFQCSAXDILLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O/c1-5-25-16-27(12-13-28(25)19-31-17-21(2)18-31)23(4)30-32-20-24-11-14-29(22(3)15-24)26-9-7-6-8-10-26/h11-16,21,23,26,30H,5-10,17-20H2,1-4H3.
What are the key properties of N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine?
N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine has a molecular weight of 434.67 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine is sourced from PubChem (CID 126659353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).