benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride

C24H22ClNO2 — CID 126569520

IUPACbenzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride
SMILESCl.O=C(CNCc1c2ccccc2cc2ccccc12)OCc1ccccc1
InChIInChI=1S/C24H21NO2.ClH/c26-24(27-17-18-8-2-1-3-9-18)16-25-15-23-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20)23;/h1-14,25H,15-17H2;1H
InChIKeyJBWXODIZNGVILQ-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.25
Rot. Bonds6

About benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride

benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride (PubChem CID 126569520) has the molecular formula C24H22ClNO2 and a molecular weight of 391.90 g/mol. Its IUPAC name is benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride
PubChem CID126569520
Molecular FormulaC24H22ClNO2
Molecular Weight391.90 g/mol
Exact Mass391.13
IUPAC Namebenzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride
SMILESCl.O=C(CNCc1c2ccccc2cc2ccccc12)OCc1ccccc1
InChIInChI=1S/C24H21NO2.ClH/c26-24(27-17-18-8-2-1-3-9-18)16-25-15-23-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20)23;/h1-14,25H,15-17H2;1H
InChIKeyJBWXODIZNGVILQ-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetate
CID 7980388
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]acetate;propane
CID 143729119
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 2-[[chloro(naphthalen-1-yloxy)phosphanyl]amino]acetate
CID 138719228
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
benzyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]acetate
CID 11460698
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
benzyl propanoate;hydrochloride
CID 140986165
anthracen-9-ylmethyl acetate
CID 27876
2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]acetic acid
CID 66527086

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride?
The IUPAC name of benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride (CID 126569520) is benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride.
What is the SMILES notation for benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride?
The canonical SMILES for benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride is Cl.O=C(CNCc1c2ccccc2cc2ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride?
The InChIKey is JBWXODIZNGVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2.ClH/c26-24(27-17-18-8-2-1-3-9-18)16-25-15-23-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20)23;/h1-14,25H,15-17H2;1H.
What are the key properties of benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride?
benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride is sourced from PubChem (CID 126569520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).