aminomethyl 2,3-dimethylbenzoate

C10H13NO2 — CID 66871801

IUPACaminomethyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCN)c1C
InChIInChI=1S/C10H13NO2/c1-7-4-3-5-9(8(7)2)10(12)13-6-11/h3-5H,6,11H2,1-2H3
InChIKeySCPPLYXKSZNOIT-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.38
Rot. Bonds2

About aminomethyl 2,3-dimethylbenzoate

aminomethyl 2,3-dimethylbenzoate (PubChem CID 66871801) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is aminomethyl 2,3-dimethylbenzoate.

Molecular Properties

Compound Nameaminomethyl 2,3-dimethylbenzoate
PubChem CID66871801
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameaminomethyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCN)c1C
InChIInChI=1S/C10H13NO2/c1-7-4-3-5-9(8(7)2)10(12)13-6-11/h3-5H,6,11H2,1-2H3
InChIKeySCPPLYXKSZNOIT-UHFFFAOYSA-N
XLogP1.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-oxopropyl 2,3-dimethylbenzoate
CID 174643723
fluoro 2,3-dimethylbenzoate
CID 174427719
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 9079838
(4-phenylphenyl)methyl 2,3-dimethylbenzoate
CID 7765271
trimethylsilyl 2,3-dimethylbenzoate
CID 91714654
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
2,3-dimethylbenzohydrazide
CID 16790549
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
(6-methoxy-2-pyridinyl)methyl 2,3-dimethylbenzoate
CID 71876372
2,3-dimethylbenzamide;ethane
CID 143389789
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,3-dimethylbenzoate
CID 2364748
(2,3-dimethylphenyl)methyl 2-hydroxybenzoate
CID 175168721

Frequently Asked Questions

What is the IUPAC name of aminomethyl 2,3-dimethylbenzoate?
The IUPAC name of aminomethyl 2,3-dimethylbenzoate (CID 66871801) is aminomethyl 2,3-dimethylbenzoate.
What is the SMILES notation for aminomethyl 2,3-dimethylbenzoate?
The canonical SMILES for aminomethyl 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCN)c1C.
What is the InChIKey of aminomethyl 2,3-dimethylbenzoate?
The InChIKey is SCPPLYXKSZNOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-4-3-5-9(8(7)2)10(12)13-6-11/h3-5H,6,11H2,1-2H3.
What are the key properties of aminomethyl 2,3-dimethylbenzoate?
aminomethyl 2,3-dimethylbenzoate has a molecular weight of 179.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 2,3-dimethylbenzoate is sourced from PubChem (CID 66871801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).