N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid

C17H27ClN3O4P — CID 54601191

IUPACN-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid
SMILESCCN(CC)CCCCNc1ccnc2cc(Cl)ccc12.O=P(O)(O)O
InChIInChI=1S/C17H24ClN3.H3O4P/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17;1-5(2,3)4/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20);(H3,1,2,3,4)
InChIKeyZXWMRRIBAWHKKX-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.49
Rot. Bonds8

About N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid

N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid (PubChem CID 54601191) has the molecular formula C17H27ClN3O4P and a molecular weight of 403.85 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid
PubChem CID54601191
Molecular FormulaC17H27ClN3O4P
Molecular Weight403.85 g/mol
Exact Mass403.14
IUPAC NameN-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid
SMILESCCN(CC)CCCCNc1ccnc2cc(Cl)ccc12.O=P(O)(O)O
InChIInChI=1S/C17H24ClN3.H3O4P/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17;1-5(2,3)4/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20);(H3,1,2,3,4)
InChIKeyZXWMRRIBAWHKKX-UHFFFAOYSA-N
XLogP3.49
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
1-[(7-chloroquinolin-4-yl)amino]-3-(diethylamino)propan-2-ol;phosphoric acid
CID 54599799
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
3-[(7-chloroquinolin-4-yl)amino]-N,N-diethylpropanamide
CID 60926754
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 118890347
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
N-(7-chloroquinolin-4-yl)-N'-(furan-2-ylmethyl)-N'-propylbutane-1,4-diamine
CID 11846959
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid (CID 54601191) is N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid is CCN(CC)CCCCNc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid?
The InChIKey is ZXWMRRIBAWHKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3.H3O4P/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17;1-5(2,3)4/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20);(H3,1,2,3,4).
What are the key properties of N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid?
N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid has a molecular weight of 403.85 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid is sourced from PubChem (CID 54601191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).