benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride

C18H22ClNO3 — CID 175789859

IUPACbenzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
SMILESCC(CN)COc1ccc(C(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-14(11-19)12-21-17-9-7-16(8-10-17)18(20)22-13-15-5-3-2-4-6-15;/h2-10,14H,11-13,19H2,1H3;1H
InChIKeyKKUYZMOIZUKQQC-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.44
Rot. Bonds7

About benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride

benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride (PubChem CID 175789859) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
PubChem CID175789859
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Namebenzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
SMILESCC(CN)COc1ccc(C(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-14(11-19)12-21-17-9-7-16(8-10-17)18(20)22-13-15-5-3-2-4-6-15;/h2-10,14H,11-13,19H2,1H3;1H
InChIKeyKKUYZMOIZUKQQC-UHFFFAOYSA-N
XLogP3.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate
CID 139364268
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
benzyl 4-dimethylboranylbenzoate
CID 58436969
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
(4-ethoxyphenyl)methyl benzoate
CID 91595481
benzyl 4-acetyloxybenzoate
CID 734064
benzyl benzoate
CID 2345
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride?
The IUPAC name of benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride (CID 175789859) is benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride.
What is the SMILES notation for benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride?
The canonical SMILES for benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride is CC(CN)COc1ccc(C(=O)OCc2ccccc2)cc1.Cl.
What is the InChIKey of benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride?
The InChIKey is KKUYZMOIZUKQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.ClH/c1-14(11-19)12-21-17-9-7-16(8-10-17)18(20)22-13-15-5-3-2-4-6-15;/h2-10,14H,11-13,19H2,1H3;1H.
What are the key properties of benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride?
benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride is sourced from PubChem (CID 175789859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).