benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate

C21H27NO3 — CID 67577954

IUPACbenzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
SMILESCC(C)N(C)CCCOc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-17(2)22(3)14-7-15-24-20-12-10-19(11-13-20)21(23)25-16-18-8-5-4-6-9-18/h4-6,8-13,17H,7,14-16H2,1-3H3
InChIKeyZYTRRDAPGXPPRF-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.15
Rot. Bonds9

About benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate

benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate (PubChem CID 67577954) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
PubChem CID67577954
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namebenzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
SMILESCC(C)N(C)CCCOc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-17(2)22(3)14-7-15-24-20-12-10-19(11-13-20)21(23)25-16-18-8-5-4-6-9-18/h4-6,8-13,17H,7,14-16H2,1-3H3
InChIKeyZYTRRDAPGXPPRF-UHFFFAOYSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
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[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
CID 175789859
benzyl 4-(3-ethoxypentoxy)benzoate
CID 163788919
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
[1-(dimethylamino)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 55392511
(4-ethoxyphenyl)methyl benzoate
CID 91595481
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CID 734064

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate?
The IUPAC name of benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate (CID 67577954) is benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate.
What is the SMILES notation for benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate?
The canonical SMILES for benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate is CC(C)N(C)CCCOc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate?
The InChIKey is ZYTRRDAPGXPPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-17(2)22(3)14-7-15-24-20-12-10-19(11-13-20)21(23)25-16-18-8-5-4-6-9-18/h4-6,8-13,17H,7,14-16H2,1-3H3.
What are the key properties of benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate?
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate has a molecular weight of 341.45 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate is sourced from PubChem (CID 67577954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).