methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate

C13H25NO2 — CID 66098922

IUPACmethyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
SMILESCOC(=O)CC1(CN)CCCC(C)(C)CC1
InChIInChI=1S/C13H25NO2/c1-12(2)5-4-6-13(10-14,8-7-12)9-11(15)16-3/h4-10,14H2,1-3H3
InChIKeyIENBLACYJYVUPH-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds3

About methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate

methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate (PubChem CID 66098922) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
PubChem CID66098922
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
SMILESCOC(=O)CC1(CN)CCCC(C)(C)CC1
InChIInChI=1S/C13H25NO2/c1-12(2)5-4-6-13(10-14,8-7-12)9-11(15)16-3/h4-10,14H2,1-3H3
InChIKeyIENBLACYJYVUPH-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
CID 66098304
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
CID 66096622
propyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161128
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
methyl 2-[3-(aminomethyl)thian-3-yl]acetate
CID 66097444
2-methylpropyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161222
cyclobutyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81162285
1-[1-(aminomethyl)cyclobutyl]-3-methoxypropan-2-one
CID 116599421
1-methoxypropan-2-yl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161403
(2-methylcyclohexyl) 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161039
3,3-dimethylbutyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81162022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate?
The IUPAC name of methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate (CID 66098922) is methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate.
What is the SMILES notation for methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate?
The canonical SMILES for methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate is COC(=O)CC1(CN)CCCC(C)(C)CC1.
What is the InChIKey of methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate?
The InChIKey is IENBLACYJYVUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2)5-4-6-13(10-14,8-7-12)9-11(15)16-3/h4-10,14H2,1-3H3.
What are the key properties of methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate?
methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate is sourced from PubChem (CID 66098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).