(3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane

C25H38N2O3 — CID 142098307

IUPAC(3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane
SMILESCC.CNc1cc(OC)c(OC)cc1C=O.NCc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H19N.C10H13NO3.C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-11-8-5-10(14-3)9(13-2)4-7(8)6-12;1-2/h4-5,8-9,12H,1-3,6-7,10,14H2;4-6,11H,1-3H3;1-2H3
InChIKeyOGGMBTZRCPPUFG-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.78
Rot. Bonds6

About (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane

(3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane (PubChem CID 142098307) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane.

Molecular Properties

Compound Name(3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane
PubChem CID142098307
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane
SMILESCC.CNc1cc(OC)c(OC)cc1C=O.NCc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H19N.C10H13NO3.C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-11-8-5-10(14-3)9(13-2)4-7(8)6-12;1-2/h4-5,8-9,12H,1-3,6-7,10,14H2;4-6,11H,1-3H3;1-2H3
InChIKeyOGGMBTZRCPPUFG-UHFFFAOYSA-N
XLogP5.78
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane?
The IUPAC name of (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane (CID 142098307) is (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane.
What is the SMILES notation for (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane?
The canonical SMILES for (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane is CC.CNc1cc(OC)c(OC)cc1C=O.NCc1cccc(C2CCCCC2)c1.
What is the InChIKey of (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane?
The InChIKey is OGGMBTZRCPPUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C10H13NO3.C2H6/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12;1-11-8-5-10(14-3)9(13-2)4-7(8)6-12;1-2/h4-5,8-9,12H,1-3,6-7,10,14H2;4-6,11H,1-3H3;1-2H3.
What are the key properties of (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane?
(3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane has a molecular weight of 414.59 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexylphenyl)methanamine;4,5-dimethoxy-2-(methylamino)benzaldehyde;ethane is sourced from PubChem (CID 142098307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).