2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine

C30H37NO2 — CID 19956374

IUPAC2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine
SMILESCc1cc(C)cc(COC2CCC(N)(c3ccccc3)C(OCc3cc(C)cc(C)c3)C2)c1
InChIInChI=1S/C30H37NO2/c1-21-12-22(2)15-25(14-21)19-32-28-10-11-30(31,27-8-6-5-7-9-27)29(18-28)33-20-26-16-23(3)13-24(4)17-26/h5-9,12-17,28-29H,10-11,18-20,31H2,1-4H3
InChIKeyDLMKQNJBTIEZNT-UHFFFAOYSA-N
MW443.63 g/mol
LogP6.43
Rot. Bonds7

About 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine

2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine (PubChem CID 19956374) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine.

Molecular Properties

Compound Name2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine
PubChem CID19956374
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine
SMILESCc1cc(C)cc(COC2CCC(N)(c3ccccc3)C(OCc3cc(C)cc(C)c3)C2)c1
InChIInChI=1S/C30H37NO2/c1-21-12-22(2)15-25(14-21)19-32-28-10-11-30(31,27-8-6-5-7-9-27)29(18-28)33-20-26-16-23(3)13-24(4)17-26/h5-9,12-17,28-29H,10-11,18-20,31H2,1-4H3
InChIKeyDLMKQNJBTIEZNT-UHFFFAOYSA-N
XLogP6.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine?
The IUPAC name of 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine (CID 19956374) is 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine.
What is the SMILES notation for 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine?
The canonical SMILES for 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine is Cc1cc(C)cc(COC2CCC(N)(c3ccccc3)C(OCc3cc(C)cc(C)c3)C2)c1.
What is the InChIKey of 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine?
The InChIKey is DLMKQNJBTIEZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2/c1-21-12-22(2)15-25(14-21)19-32-28-10-11-30(31,27-8-6-5-7-9-27)29(18-28)33-20-26-16-23(3)13-24(4)17-26/h5-9,12-17,28-29H,10-11,18-20,31H2,1-4H3.
What are the key properties of 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine?
2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine has a molecular weight of 443.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(3,5-dimethylphenyl)methoxy]-1-phenylcyclohexan-1-amine is sourced from PubChem (CID 19956374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).