methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride

C12H18ClNO3 — CID 170919107

IUPACmethyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC(C)C)c(CN)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;/h4-6,8H,7,13H2,1-3H3;1H
InChIKeyIMGPVANATNHOSW-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride

methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride (PubChem CID 170919107) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
PubChem CID170919107
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Namemethyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC(C)C)c(CN)c1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;/h4-6,8H,7,13H2,1-3H3;1H
InChIKeyIMGPVANATNHOSW-UHFFFAOYSA-N
XLogP2.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
CID 119303142
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
CID 165461434
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate
CID 122501341
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
CID 159706911
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121356673
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 11695635

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride?
The IUPAC name of methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride (CID 170919107) is methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride.
What is the SMILES notation for methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride?
The canonical SMILES for methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride is COC(=O)c1ccc(OC(C)C)c(CN)c1.Cl.
What is the InChIKey of methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride?
The InChIKey is IMGPVANATNHOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-8(2)16-11-5-4-9(12(14)15-3)6-10(11)7-13;/h4-6,8H,7,13H2,1-3H3;1H.
What are the key properties of methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride?
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride is sourced from PubChem (CID 170919107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).