N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline

C16H22FNO — CID 103276193

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2CC(C)=CC(C)C2)cc1F
InChIInChI=1S/C16H22FNO/c1-11-6-12(2)8-13(7-11)10-18-14-4-5-16(19-3)15(17)9-14/h4-6,9,11,13,18H,7-8,10H2,1-3H3
InChIKeyOIWGWKYBIXOFEU-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.24
Rot. Bonds4

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline (PubChem CID 103276193) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline
PubChem CID103276193
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2CC(C)=CC(C)C2)cc1F
InChIInChI=1S/C16H22FNO/c1-11-6-12(2)8-13(7-11)10-18-14-4-5-16(19-3)15(17)9-14/h4-6,9,11,13,18H,7-8,10H2,1-3H3
InChIKeyOIWGWKYBIXOFEU-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
CID 103276003
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 103276646
4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline
CID 114259615
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline
CID 103276360
4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276060
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1H-indol-5-amine
CID 103276099
2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 103276592
2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221253
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 103275963
N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide
CID 103276401
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-6-ethoxypyridin-3-amine
CID 103276908
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103276062

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline (CID 103276193) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline is COc1ccc(NCC2CC(C)=CC(C)C2)cc1F.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline?
The InChIKey is OIWGWKYBIXOFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-11-6-12(2)8-13(7-11)10-18-14-4-5-16(19-3)15(17)9-14/h4-6,9,11,13,18H,7-8,10H2,1-3H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline has a molecular weight of 263.36 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 103276193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).