1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride

C19H20Cl3NO2 — CID 88631653

IUPAC1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)C(O)NCc1c2cccc(Cl)c2cc2c(Cl)cccc12.Cl
InChIInChI=1S/C19H19Cl2NO2.ClH/c1-11(10-23)19(24)22-9-16-12-4-2-6-17(20)14(12)8-15-13(16)5-3-7-18(15)21;/h2-8,11,19,22-24H,9-10H2,1H3;1H
InChIKeyNKWGROFQRJGKQB-UHFFFAOYSA-N
MW400.73 g/mol
LogP4.76
Rot. Bonds5

About 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride

1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride (PubChem CID 88631653) has the molecular formula C19H20Cl3NO2 and a molecular weight of 400.73 g/mol. Its IUPAC name is 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
PubChem CID88631653
Molecular FormulaC19H20Cl3NO2
Molecular Weight400.73 g/mol
Exact Mass399.06
IUPAC Name1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)C(O)NCc1c2cccc(Cl)c2cc2c(Cl)cccc12.Cl
InChIInChI=1S/C19H19Cl2NO2.ClH/c1-11(10-23)19(24)22-9-16-12-4-2-6-17(20)14(12)8-15-13(16)5-3-7-18(15)21;/h2-8,11,19,22-24H,9-10H2,1H3;1H
InChIKeyNKWGROFQRJGKQB-UHFFFAOYSA-N
XLogP4.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.73
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[(10-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
CID 88618720
1-[(10-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol
CID 56989680
1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
CID 88618710
2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
CID 13375302
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
(2R)-2-[(2-chloro-6-methylsulfonylphenyl)methylamino]propan-1-ol
CID 114983164
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739
2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol
CID 90137576
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
2-[(2,6-dichlorophenyl)methylamino]-2-phenylethanol
CID 63182715

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The IUPAC name of 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride (CID 88631653) is 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride.
What is the SMILES notation for 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The canonical SMILES for 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride is CC(CO)C(O)NCc1c2cccc(Cl)c2cc2c(Cl)cccc12.Cl.
What is the InChIKey of 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The InChIKey is NKWGROFQRJGKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2.ClH/c1-11(10-23)19(24)22-9-16-12-4-2-6-17(20)14(12)8-15-13(16)5-3-7-18(15)21;/h2-8,11,19,22-24H,9-10H2,1H3;1H.
What are the key properties of 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride has a molecular weight of 400.73 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride is sourced from PubChem (CID 88631653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).