4-methylpentan-2-yl 3-(aminomethyl)benzoate

C14H21NO2 — CID 61278416

IUPAC4-methylpentan-2-yl 3-(aminomethyl)benzoate
SMILESCC(C)CC(C)OC(=O)c1cccc(CN)c1
InChIInChI=1S/C14H21NO2/c1-10(2)7-11(3)17-14(16)13-6-4-5-12(8-13)9-15/h4-6,8,10-11H,7,9,15H2,1-3H3
InChIKeyYPEPOXJLDIYOFL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.74
Rot. Bonds5

About 4-methylpentan-2-yl 3-(aminomethyl)benzoate

4-methylpentan-2-yl 3-(aminomethyl)benzoate (PubChem CID 61278416) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-methylpentan-2-yl 3-(aminomethyl)benzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 3-(aminomethyl)benzoate
PubChem CID61278416
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-methylpentan-2-yl 3-(aminomethyl)benzoate
SMILESCC(C)CC(C)OC(=O)c1cccc(CN)c1
InChIInChI=1S/C14H21NO2/c1-10(2)7-11(3)17-14(16)13-6-4-5-12(8-13)9-15/h4-6,8,10-11H,7,9,15H2,1-3H3
InChIKeyYPEPOXJLDIYOFL-UHFFFAOYSA-N
XLogP2.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
ethyl 3-(aminomethyl)benzoate
CID 15079215
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
3-(aminomethyl)-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61240501
4-methylpentan-2-yl 4-amino-3-methylbenzoate
CID 61278819
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
hexyl 3-(aminomethyl)benzoate
CID 61302496
3-(aminomethyl)-N,N-bis(3-methylbutyl)benzamide
CID 102978276

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 3-(aminomethyl)benzoate?
The IUPAC name of 4-methylpentan-2-yl 3-(aminomethyl)benzoate (CID 61278416) is 4-methylpentan-2-yl 3-(aminomethyl)benzoate.
What is the SMILES notation for 4-methylpentan-2-yl 3-(aminomethyl)benzoate?
The canonical SMILES for 4-methylpentan-2-yl 3-(aminomethyl)benzoate is CC(C)CC(C)OC(=O)c1cccc(CN)c1.
What is the InChIKey of 4-methylpentan-2-yl 3-(aminomethyl)benzoate?
The InChIKey is YPEPOXJLDIYOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)7-11(3)17-14(16)13-6-4-5-12(8-13)9-15/h4-6,8,10-11H,7,9,15H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 3-(aminomethyl)benzoate?
4-methylpentan-2-yl 3-(aminomethyl)benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 3-(aminomethyl)benzoate is sourced from PubChem (CID 61278416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).