3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol

C17H26ClNO — CID 53346435

IUPAC3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCN(CC1(C)CC(O)CC(C)(C)C1)c1cccc(Cl)c1
InChIInChI=1S/C17H26ClNO/c1-16(2)9-15(20)10-17(3,11-16)12-19(4)14-7-5-6-13(18)8-14/h5-8,15,20H,9-12H2,1-4H3
InChIKeyTXLHUGTWGAONTC-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.35
Rot. Bonds3

About 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol

3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 53346435) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID53346435
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCN(CC1(C)CC(O)CC(C)(C)C1)c1cccc(Cl)c1
InChIInChI=1S/C17H26ClNO/c1-16(2)9-15(20)10-17(3,11-16)12-19(4)14-7-5-6-13(18)8-14/h5-8,15,20H,9-12H2,1-4H3
InChIKeyTXLHUGTWGAONTC-UHFFFAOYSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 53346435) is 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol is CN(CC1(C)CC(O)CC(C)(C)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is TXLHUGTWGAONTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-16(2)9-15(20)10-17(3,11-16)12-19(4)14-7-5-6-13(18)8-14/h5-8,15,20H,9-12H2,1-4H3.
What are the key properties of 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol has a molecular weight of 295.85 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-N-methylanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 53346435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).