methyl 2-(4-methylazepan-1-yl)hexanoate

C14H27NO2 — CID 112695834

IUPACmethyl 2-(4-methylazepan-1-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCCC(C)CC1
InChIInChI=1S/C14H27NO2/c1-4-5-8-13(14(16)17-3)15-10-6-7-12(2)9-11-15/h12-13H,4-11H2,1-3H3
InChIKeyOTNNGVSKGJUYKQ-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-(4-methylazepan-1-yl)hexanoate

methyl 2-(4-methylazepan-1-yl)hexanoate (PubChem CID 112695834) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl 2-(4-methylazepan-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylazepan-1-yl)hexanoate
PubChem CID112695834
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl 2-(4-methylazepan-1-yl)hexanoate
SMILESCCCCC(C(=O)OC)N1CCCC(C)CC1
InChIInChI=1S/C14H27NO2/c1-4-5-8-13(14(16)17-3)15-10-6-7-12(2)9-11-15/h12-13H,4-11H2,1-3H3
InChIKeyOTNNGVSKGJUYKQ-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
methyl 2-(3-propan-2-ylpyrrolidin-1-yl)hexanoate
CID 112698247
methyl 2-(4-methylpiperazin-1-yl)hexanoate
CID 115608220
methyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)hexanoate
CID 115618301
methyl 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexanoate
CID 115722973
methyl 2-[3-(diethylamino)pyrrolidin-1-yl]hexanoate
CID 113246249
methyl 2-(4-ethylpiperazin-1-yl)hexanoate
CID 115608216
methyl 2-[3-(trifluoromethyl)pyrrolidin-1-yl]hexanoate
CID 113341341
dimethyl 2-(4-methylpiperidin-1-yl)butanedioate
CID 18801785
ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
methyl 2-(3-ethyl-4-methylpiperazin-1-yl)hexanoate
CID 113373633

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylazepan-1-yl)hexanoate?
The IUPAC name of methyl 2-(4-methylazepan-1-yl)hexanoate (CID 112695834) is methyl 2-(4-methylazepan-1-yl)hexanoate.
What is the SMILES notation for methyl 2-(4-methylazepan-1-yl)hexanoate?
The canonical SMILES for methyl 2-(4-methylazepan-1-yl)hexanoate is CCCCC(C(=O)OC)N1CCCC(C)CC1.
What is the InChIKey of methyl 2-(4-methylazepan-1-yl)hexanoate?
The InChIKey is OTNNGVSKGJUYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-5-8-13(14(16)17-3)15-10-6-7-12(2)9-11-15/h12-13H,4-11H2,1-3H3.
What are the key properties of methyl 2-(4-methylazepan-1-yl)hexanoate?
methyl 2-(4-methylazepan-1-yl)hexanoate has a molecular weight of 241.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylazepan-1-yl)hexanoate is sourced from PubChem (CID 112695834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).