2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol

C22H25ClN4O3 — CID 11846809

IUPAC2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C22H25ClN4O3/c1-2-12-26(15-16-5-3-6-21(22(16)28)27(29)30)13-4-10-24-19-9-11-25-20-14-17(23)7-8-18(19)20/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,24,25)
InChIKeyJRSMUIZHPAJJJR-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.22
Rot. Bonds10

About 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol

2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol (PubChem CID 11846809) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
PubChem CID11846809
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C22H25ClN4O3/c1-2-12-26(15-16-5-3-6-21(22(16)28)27(29)30)13-4-10-24-19-9-11-25-20-14-17(23)7-8-18(19)20/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,24,25)
InChIKeyJRSMUIZHPAJJJR-UHFFFAOYSA-N
XLogP5.22
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(5-chlorofuran-2-yl)methyl]-N-(7-chloroquinolin-4-yl)-N'-propylpropane-1,3-diamine
CID 11847123
N-(7-chloroquinolin-4-yl)-N'-(furan-2-ylmethyl)-N'-propylbutane-1,4-diamine
CID 11846959
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine;phosphoric acid
CID 54601191
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
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
N-(7-iodoquinolin-4-yl)-N',N'-dipropylpropane-1,3-diamine
CID 12604276
CID 11847142
CID 11847142
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
CID 42743625
7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52949780

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol (CID 11846809) is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol.
What is the SMILES notation for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The canonical SMILES for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
The InChIKey is JRSMUIZHPAJJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-2-12-26(15-16-5-3-6-21(22(16)28)27(29)30)13-4-10-24-19-9-11-25-20-14-17(23)7-8-18(19)20/h3,5-9,11,14,28H,2,4,10,12-13,15H2,1H3,(H,24,25).
What are the key properties of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol?
2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol has a molecular weight of 428.92 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-6-nitrophenol is sourced from PubChem (CID 11846809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).