2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one

C19H29NO — CID 63483008

IUPAC2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCCN(CC1CC(C(C)C)CCC1=O)c1ccc(C)cc1
InChIInChI=1S/C19H29NO/c1-5-20(18-9-6-15(4)7-10-18)13-17-12-16(14(2)3)8-11-19(17)21/h6-7,9-10,14,16-17H,5,8,11-13H2,1-4H3
InChIKeyOHDJCYVPOJRWQJ-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.46
Rot. Bonds5

About 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one

2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 63483008) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID63483008
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCCN(CC1CC(C(C)C)CCC1=O)c1ccc(C)cc1
InChIInChI=1S/C19H29NO/c1-5-20(18-9-6-15(4)7-10-18)13-17-12-16(14(2)3)8-11-19(17)21/h6-7,9-10,14,16-17H,5,8,11-13H2,1-4H3
InChIKeyOHDJCYVPOJRWQJ-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one (CID 63483008) is 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one is CCN(CC1CC(C(C)C)CCC1=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is OHDJCYVPOJRWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-5-20(18-9-6-15(4)7-10-18)13-17-12-16(14(2)3)8-11-19(17)21/h6-7,9-10,14,16-17H,5,8,11-13H2,1-4H3.
What are the key properties of 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one?
2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 287.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 63483008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).