butan-2-yl 3-(aminomethyl)benzoate

C12H17NO2 — CID 60903488

IUPACbutan-2-yl 3-(aminomethyl)benzoate
SMILESCCC(C)OC(=O)c1cccc(CN)c1
InChIInChI=1S/C12H17NO2/c1-3-9(2)15-12(14)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8,13H2,1-2H3
InChIKeyWIENEVXPOGAERV-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.10
Rot. Bonds4

About butan-2-yl 3-(aminomethyl)benzoate

butan-2-yl 3-(aminomethyl)benzoate (PubChem CID 60903488) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is butan-2-yl 3-(aminomethyl)benzoate.

Molecular Properties

Compound Namebutan-2-yl 3-(aminomethyl)benzoate
PubChem CID60903488
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebutan-2-yl 3-(aminomethyl)benzoate
SMILESCCC(C)OC(=O)c1cccc(CN)c1
InChIInChI=1S/C12H17NO2/c1-3-9(2)15-12(14)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8,13H2,1-2H3
InChIKeyWIENEVXPOGAERV-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
ethyl 3-(aminomethyl)benzoate
CID 15079215
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
hexyl 3-(aminomethyl)benzoate
CID 61302496
3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
CID 174519149
3-(aminomethyl)-N-(3-ethylpentan-2-yl)benzamide
CID 55261527
[(2S)-butan-2-yl] 3-(prop-2-ynylcarbamoyl)benzoate
CID 101232510
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
butan-2-yl 9,10-dioxoanthracene-2-carboxylate
CID 59414704
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(aminomethyl)benzoate?
The IUPAC name of butan-2-yl 3-(aminomethyl)benzoate (CID 60903488) is butan-2-yl 3-(aminomethyl)benzoate.
What is the SMILES notation for butan-2-yl 3-(aminomethyl)benzoate?
The canonical SMILES for butan-2-yl 3-(aminomethyl)benzoate is CCC(C)OC(=O)c1cccc(CN)c1.
What is the InChIKey of butan-2-yl 3-(aminomethyl)benzoate?
The InChIKey is WIENEVXPOGAERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9(2)15-12(14)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8,13H2,1-2H3.
What are the key properties of butan-2-yl 3-(aminomethyl)benzoate?
butan-2-yl 3-(aminomethyl)benzoate has a molecular weight of 207.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(aminomethyl)benzoate is sourced from PubChem (CID 60903488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).