methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate

C14H25NO2 — CID 103254568

IUPACmethyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC1CC(C)CC(C)C1
InChIInChI=1S/C14H25NO2/c1-10-7-11(2)9-13(8-10)15-6-5-12(3)14(16)17-4/h5,10-11,13,15H,6-9H2,1-4H3
InChIKeyFTIJIHMAGBFVKA-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.52
Rot. Bonds4

About methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate

methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate (PubChem CID 103254568) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate
PubChem CID103254568
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC1CC(C)CC(C)C1
InChIInChI=1S/C14H25NO2/c1-10-7-11(2)9-13(8-10)15-6-5-12(3)14(16)17-4/h5,10-11,13,15H,6-9H2,1-4H3
InChIKeyFTIJIHMAGBFVKA-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-Dimethylcyclohexyl)amino]ethyl 2-methylprop-2-enoate
CID 140494486
methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate
CID 13402640
Methyl 2-methyl-4-[methyl-(2-methylcyclohexyl)amino]but-2-enoate
CID 77074748
Methyl 2-methyl-4-[methyl-(4-methylcyclohexyl)amino]but-2-enoate
CID 77076081
Methyl 2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoate
CID 77076198
ethyl (E)-4-[(2,3-dimethylcyclohexyl)amino]but-2-enoate
CID 80546096
ethyl (E)-4-[(2-methylcyclohexyl)amino]but-2-enoate
CID 80546369
ethyl (E)-4-[(4-methylcyclohexyl)amino]but-2-enoate
CID 80546674
ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate
CID 80547302
ethyl (E)-4-(cyclohexylmethylamino)but-2-enoate
CID 80547377
ethyl (E)-4-[(3,5-dimethylcyclohexyl)amino]but-2-enoate
CID 80547656
ethyl (E)-4-[(2,4-dimethylcyclohexyl)amino]but-2-enoate
CID 80547711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate (CID 103254568) is methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC1CC(C)CC(C)C1.
What is the InChIKey of methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate?
The InChIKey is FTIJIHMAGBFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10-7-11(2)9-13(8-10)15-6-5-12(3)14(16)17-4/h5,10-11,13,15H,6-9H2,1-4H3.
What are the key properties of methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate?
methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethylcyclohexyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).