ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline

C29H46N2O — CID 143115115

IUPACethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline
SMILESCCN.CO.Cc1ccc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)cc2)cc1N
InChIInChI=1S/C26H35N.C2H7N.CH4O/c1-18-3-6-20(7-4-18)21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-8-5-19(2)26(27)17-25;1-2-3;1-2/h5,8,13-18,20-22H,3-4,6-7,9-12,27H2,1-2H3;2-3H2,1H3;2H,1H3
InChIKeyVHYLNGIQDCKBIP-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.92
Rot. Bonds3

About ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline

ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline (PubChem CID 143115115) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline.

Molecular Properties

Compound Nameethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline
PubChem CID143115115
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Nameethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline
SMILESCCN.CO.Cc1ccc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)cc2)cc1N
InChIInChI=1S/C26H35N.C2H7N.CH4O/c1-18-3-6-20(7-4-18)21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-8-5-19(2)26(27)17-25;1-2-3;1-2/h5,8,13-18,20-22H,3-4,6-7,9-12,27H2,1-2H3;2-3H2,1H3;2H,1H3
InChIKeyVHYLNGIQDCKBIP-UHFFFAOYSA-N
XLogP6.92
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline?
The IUPAC name of ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline (CID 143115115) is ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline.
What is the SMILES notation for ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline?
The canonical SMILES for ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline is CCN.CO.Cc1ccc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)cc2)cc1N.
What is the InChIKey of ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline?
The InChIKey is VHYLNGIQDCKBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N.C2H7N.CH4O/c1-18-3-6-20(7-4-18)21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-8-5-19(2)26(27)17-25;1-2-3;1-2/h5,8,13-18,20-22H,3-4,6-7,9-12,27H2,1-2H3;2-3H2,1H3;2H,1H3.
What are the key properties of ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline?
ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline has a molecular weight of 438.70 g/mol, XLogP of 6.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;methanol;2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]aniline is sourced from PubChem (CID 143115115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).