1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride

C21H22Cl2N2O2 — CID 11994254

IUPAC1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)c2c(NCCN3CCCC3CCl)cccc21
InChIInChI=1S/C21H21ClN2O2.ClH/c22-13-14-5-4-11-24(14)12-10-23-18-9-3-8-17-19(18)21(26)16-7-2-1-6-15(16)20(17)25;/h1-3,6-9,14,23H,4-5,10-13H2;1H
InChIKeyCKQHMECNONZATD-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.00
Rot. Bonds5

About 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride

1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride (PubChem CID 11994254) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride
PubChem CID11994254
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)c2c(NCCN3CCCC3CCl)cccc21
InChIInChI=1S/C21H21ClN2O2.ClH/c22-13-14-5-4-11-24(14)12-10-23-18-9-3-8-17-19(18)21(26)16-7-2-1-6-15(16)20(17)25;/h1-3,6-9,14,23H,4-5,10-13H2;1H
InChIKeyCKQHMECNONZATD-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]-4-[1-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 68832139
1-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 3959118
1,5-bis(2-piperidin-1-ylethylamino)anthracene-9,10-dione
CID 14320115
1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione
CID 20579889
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
2-chloro-N-[2-(2-ethylazepan-1-yl)ethyl]aniline
CID 104692395
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255
1-(2-chloroethyl)-2-(chloromethyl)pyrrolidine;hydrochloride
CID 21144551
1,4-diamino-5-(3-piperidin-1-ylpropylamino)anthracene-9,10-dione
CID 135182843
1,4-diamino-5-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 135182847

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride?
The IUPAC name of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride (CID 11994254) is 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride.
What is the SMILES notation for 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride?
The canonical SMILES for 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)c2c(NCCN3CCCC3CCl)cccc21.
What is the InChIKey of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride?
The InChIKey is CKQHMECNONZATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2.ClH/c22-13-14-5-4-11-24(14)12-10-23-18-9-3-8-17-19(18)21(26)16-7-2-1-6-15(16)20(17)25;/h1-3,6-9,14,23H,4-5,10-13H2;1H.
What are the key properties of 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride?
1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride has a molecular weight of 405.33 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(chloromethyl)pyrrolidin-1-yl]ethylamino]anthracene-9,10-dione;hydrochloride is sourced from PubChem (CID 11994254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).