bromo 3-(aminomethyl)-4-methylbenzoate

C9H10BrNO2 — CID 174673751

IUPACbromo 3-(aminomethyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OBr)cc1CN
InChIInChI=1S/C9H10BrNO2/c1-6-2-3-7(9(12)13-10)4-8(6)5-11/h2-4H,5,11H2,1H3
InChIKeyRBQJNNBZJWYPAP-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.92
Rot. Bonds2

About bromo 3-(aminomethyl)-4-methylbenzoate

bromo 3-(aminomethyl)-4-methylbenzoate (PubChem CID 174673751) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is bromo 3-(aminomethyl)-4-methylbenzoate.

Molecular Properties

Compound Namebromo 3-(aminomethyl)-4-methylbenzoate
PubChem CID174673751
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Namebromo 3-(aminomethyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OBr)cc1CN
InChIInChI=1S/C9H10BrNO2/c1-6-2-3-7(9(12)13-10)4-8(6)5-11/h2-4H,5,11H2,1H3
InChIKeyRBQJNNBZJWYPAP-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
methyl 4-methyl-3-pentylbenzoate
CID 142303739
4-(aminomethyl)-3-methylbenzenecarbothioic S-acid
CID 86120891
2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
CID 160772754
ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
CID 145059495
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107

Frequently Asked Questions

What is the IUPAC name of bromo 3-(aminomethyl)-4-methylbenzoate?
The IUPAC name of bromo 3-(aminomethyl)-4-methylbenzoate (CID 174673751) is bromo 3-(aminomethyl)-4-methylbenzoate.
What is the SMILES notation for bromo 3-(aminomethyl)-4-methylbenzoate?
The canonical SMILES for bromo 3-(aminomethyl)-4-methylbenzoate is Cc1ccc(C(=O)OBr)cc1CN.
What is the InChIKey of bromo 3-(aminomethyl)-4-methylbenzoate?
The InChIKey is RBQJNNBZJWYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-6-2-3-7(9(12)13-10)4-8(6)5-11/h2-4H,5,11H2,1H3.
What are the key properties of bromo 3-(aminomethyl)-4-methylbenzoate?
bromo 3-(aminomethyl)-4-methylbenzoate has a molecular weight of 244.09 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 3-(aminomethyl)-4-methylbenzoate is sourced from PubChem (CID 174673751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).