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

C19H21Cl2NO2 — CID 88618710

IUPAC1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)C(O)NCc1c2ccccc2cc2ccc(Cl)cc12.Cl
InChIInChI=1S/C19H20ClNO2.ClH/c1-12(11-22)19(23)21-10-18-16-5-3-2-4-13(16)8-14-6-7-15(20)9-17(14)18;/h2-9,12,19,21-23H,10-11H2,1H3;1H
InChIKeyKCMHOHMDJQIULS-UHFFFAOYSA-N
MW366.29 g/mol
LogP4.10
Rot. Bonds5

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

1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride (PubChem CID 88618710) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
PubChem CID88618710
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)C(O)NCc1c2ccccc2cc2ccc(Cl)cc12.Cl
InChIInChI=1S/C19H20ClNO2.ClH/c1-12(11-22)19(23)21-10-18-16-5-3-2-4-13(16)8-14-6-7-15(20)9-17(14)18;/h2-9,12,19,21-23H,10-11H2,1H3;1H
InChIKeyKCMHOHMDJQIULS-UHFFFAOYSA-N
XLogP4.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.10
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-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
CID 88631653
2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid
CID 154147251
N-(anthracen-9-ylmethyl)-2-methylpropan-1-amine;hydrochloride
CID 50999583
3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol
CID 151010258
2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
CID 13375380
2-chlorobenzo[a]anthracene
CID 23367240
1-anthracen-9-ylpropan-2-ol
CID 19889136
3-(chrysen-6-ylmethylamino)-3-methoxy-2-methylpropan-1-ol
CID 56988040
(2S)-N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]butan-2-amine
CID 40726488
N-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methyl]-1-phenylethanamine
CID 4715514

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The IUPAC name of 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride (CID 88618710) is 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride.
What is the SMILES notation for 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The canonical SMILES for 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride is CC(CO)C(O)NCc1c2ccccc2cc2ccc(Cl)cc12.Cl.
What is the InChIKey of 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
The InChIKey is KCMHOHMDJQIULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2.ClH/c1-12(11-22)19(23)21-10-18-16-5-3-2-4-13(16)8-14-6-7-15(20)9-17(14)18;/h2-9,12,19,21-23H,10-11H2,1H3;1H.
What are the key properties of 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride?
1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride has a molecular weight of 366.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride is sourced from PubChem (CID 88618710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).