1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione

C17H14ClNO3 — CID 3142375

IUPAC1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CCl)cccc21
InChIInChI=1S/C17H14ClNO3/c18-8-10(20)9-19-14-7-3-6-13-15(14)17(22)12-5-2-1-4-11(12)16(13)21/h1-7,10,19-20H,8-9H2
InChIKeyQVNLDKAGSINHJE-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.47
Rot. Bonds4

About 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione

1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione (PubChem CID 3142375) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
PubChem CID3142375
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CCl)cccc21
InChIInChI=1S/C17H14ClNO3/c18-8-10(20)9-19-14-7-3-6-13-15(14)17(22)12-5-2-1-4-11(12)16(13)21/h1-7,10,19-20H,8-9H2
InChIKeyQVNLDKAGSINHJE-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.47
H-Bond Donors ≤ 52
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-[[3-(4-aminobutylamino)-2-hydroxypropyl]amino]anthracene-9,10-dione
CID 71475397
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium
CID 102038759
2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione
CID 168639535
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
CID 19751123
1-[(3-amino-2-hydroxypropyl)amino]-4-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 135182838
1-[[(2S)-3-chloro-2-hydroxypropyl]amino]-4-(3-morpholin-4-ylpropylamino)anthracene-9,10-dione
CID 118498985
7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one
CID 168637149
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione
CID 4714161
8-[(3-chloro-2-hydroxypropyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 168637313

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione?
The IUPAC name of 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione (CID 3142375) is 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(O)CCl)cccc21.
What is the InChIKey of 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione?
The InChIKey is QVNLDKAGSINHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-8-10(20)9-19-14-7-3-6-13-15(14)17(22)12-5-2-1-4-11(12)16(13)21/h1-7,10,19-20H,8-9H2.
What are the key properties of 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione?
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione has a molecular weight of 315.76 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione is sourced from PubChem (CID 3142375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).