1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid

C16H25ClN3O5P — CID 54599799

IUPAC1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid
SMILESCCN(CC)CC(O)CNc1ccnc2cc(Cl)ccc12.O=P(O)(O)O
InChIInChI=1S/C16H22ClN3O.H3O4P/c1-3-20(4-2)11-13(21)10-19-15-7-8-18-16-9-12(17)5-6-14(15)16;1-5(2,3)4/h5-9,13,21H,3-4,10-11H2,1-2H3,(H,18,19);(H3,1,2,3,4)
InChIKeyGWVKGTRIWYRUKB-UHFFFAOYSA-N
MW405.82 g/mol
LogP2.07
Rot. Bonds7

About 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid

1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid (PubChem CID 54599799) has the molecular formula C16H25ClN3O5P and a molecular weight of 405.82 g/mol. Its IUPAC name is 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid.

Molecular Properties

Compound Name1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid
PubChem CID54599799
Molecular FormulaC16H25ClN3O5P
Molecular Weight405.82 g/mol
Exact Mass405.12
IUPAC Name1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid
SMILESCCN(CC)CC(O)CNc1ccnc2cc(Cl)ccc12.O=P(O)(O)O
InChIInChI=1S/C16H22ClN3O.H3O4P/c1-3-20(4-2)11-13(21)10-19-15-7-8-18-16-9-12(17)5-6-14(15)16;1-5(2,3)4/h5-9,13,21H,3-4,10-11H2,1-2H3,(H,18,19);(H3,1,2,3,4)
InChIKeyGWVKGTRIWYRUKB-UHFFFAOYSA-N
XLogP2.07
TPSA126.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid
CID 54601191
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
2-[[(7-chloroquinolin-4-yl)amino]methyl]butanoic acid
CID 65223950
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
3-[(7-chloroquinolin-4-yl)amino]-N,N-diethylpropanamide
CID 60926754
1-(4-chloro-2-methylanilino)-3-(diethylamino)propan-2-ol
CID 114255834
2-[[(7-chloroquinolin-4-yl)amino]methyl]pentanoic acid
CID 65224478
2-[(7-chloroquinolin-4-yl)amino]-1-cyclopropylethanol
CID 63296139
3-[[(7-chloroquinolin-4-yl)amino]methyl]hexan-1-ol
CID 103705122
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
(2R)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590558

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid?
The IUPAC name of 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid (CID 54599799) is 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid.
What is the SMILES notation for 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid?
The canonical SMILES for 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid is CCN(CC)CC(O)CNc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.
What is the InChIKey of 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid?
The InChIKey is GWVKGTRIWYRUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O.H3O4P/c1-3-20(4-2)11-13(21)10-19-15-7-8-18-16-9-12(17)5-6-14(15)16;1-5(2,3)4/h5-9,13,21H,3-4,10-11H2,1-2H3,(H,18,19);(H3,1,2,3,4).
What are the key properties of 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid?
1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid has a molecular weight of 405.82 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid is sourced from PubChem (CID 54599799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).