5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline

C16H22ClNO — CID 103276003

IUPAC5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Cl)cc1NCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H22ClNO/c1-11-6-12(2)8-13(7-11)10-18-15-9-14(17)4-5-16(15)19-3/h4-6,9,11,13,18H,7-8,10H2,1-3H3
InChIKeyKJDXJPWCSJEHAO-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.75
Rot. Bonds4

About 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline

5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline (PubChem CID 103276003) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
PubChem CID103276003
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Cl)cc1NCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H22ClNO/c1-11-6-12(2)8-13(7-11)10-18-15-9-14(17)4-5-16(15)19-3/h4-6,9,11,13,18H,7-8,10H2,1-3H3
InChIKeyKJDXJPWCSJEHAO-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline?
The IUPAC name of 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline (CID 103276003) is 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline is COc1ccc(Cl)cc1NCC1CC(C)=CC(C)C1.
What is the InChIKey of 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline?
The InChIKey is KJDXJPWCSJEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11-6-12(2)8-13(7-11)10-18-15-9-14(17)4-5-16(15)19-3/h4-6,9,11,13,18H,7-8,10H2,1-3H3.
What are the key properties of 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline?
5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline has a molecular weight of 279.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 103276003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).