2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride

C25H28ClNO2 — CID 173359238

IUPAC2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride
SMILESCc1ccccc1CN(CCOC(=O)c1ccccc1)Cc1ccccc1C.Cl
InChIInChI=1S/C25H27NO2.ClH/c1-20-10-6-8-14-23(20)18-26(19-24-15-9-7-11-21(24)2)16-17-28-25(27)22-12-4-3-5-13-22;/h3-15H,16-19H2,1-2H3;1H
InChIKeyAJNIRWXBYYVEIQ-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.58
Rot. Bonds8

About 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride

2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride (PubChem CID 173359238) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride.

Molecular Properties

Compound Name2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride
PubChem CID173359238
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride
SMILESCc1ccccc1CN(CCOC(=O)c1ccccc1)Cc1ccccc1C.Cl
InChIInChI=1S/C25H27NO2.ClH/c1-20-10-6-8-14-23(20)18-26(19-24-15-9-7-11-21(24)2)16-17-28-25(27)22-12-4-3-5-13-22;/h3-15H,16-19H2,1-2H3;1H
InChIKeyAJNIRWXBYYVEIQ-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,N',N'-tetrakis[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 86028064
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
CID 58194625
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;dihydrochloride
CID 141031125
3-aminopropyl benzoate;ethane
CID 144783067
1-[bis[(2-methylphenyl)methyl]amino]ethyl 4-chlorobenzoate
CID 19819121
azane;2-methoxyethyl benzoate
CID 174560204
2-[2-hydroxyethyl-[(2-methylphenyl)methyl]amino]ethanol
CID 44719349
CID 158970570
CID 158970570
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride?
The IUPAC name of 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride (CID 173359238) is 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride.
What is the SMILES notation for 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride?
The canonical SMILES for 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride is Cc1ccccc1CN(CCOC(=O)c1ccccc1)Cc1ccccc1C.Cl.
What is the InChIKey of 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride?
The InChIKey is AJNIRWXBYYVEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2.ClH/c1-20-10-6-8-14-23(20)18-26(19-24-15-9-7-11-21(24)2)16-17-28-25(27)22-12-4-3-5-13-22;/h3-15H,16-19H2,1-2H3;1H.
What are the key properties of 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride?
2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylphenyl)methyl]amino]ethyl benzoate;hydrochloride is sourced from PubChem (CID 173359238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).