4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine

C34H31ClN6O4 — CID 88662820

IUPAC4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine
SMILESCC(N)c1ccccc1.CC(Nc1c([N+](=O)[O-])cnc2ccccc12)c1ccccc1.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C17H15N3O2.C9H5ClN2O2.C8H11N/c1-12(13-7-3-2-4-8-13)19-17-14-9-5-6-10-15(14)18-11-16(17)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-7(9)8-5-3-2-4-6-8/h2-12H,1H3,(H,18,19);1-5H;2-7H,9H2,1H3
InChIKeyRECSOMYFEZASKY-UHFFFAOYSA-N
MW623.11 g/mol
LogP8.82
Rot. Bonds6

About 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine

4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine (PubChem CID 88662820) has the molecular formula C34H31ClN6O4 and a molecular weight of 623.11 g/mol. Its IUPAC name is 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine.

Molecular Properties

Compound Name4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine
PubChem CID88662820
Molecular FormulaC34H31ClN6O4
Molecular Weight623.11 g/mol
Exact Mass622.21
IUPAC Name4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine
SMILESCC(N)c1ccccc1.CC(Nc1c([N+](=O)[O-])cnc2ccccc12)c1ccccc1.O=[N+]([O-])c1cnc2ccccc2c1Cl
InChIInChI=1S/C17H15N3O2.C9H5ClN2O2.C8H11N/c1-12(13-7-3-2-4-8-13)19-17-14-9-5-6-10-15(14)18-11-16(17)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-7(9)8-5-3-2-4-6-8/h2-12H,1H3,(H,18,19);1-5H;2-7H,9H2,1H3
InChIKeyRECSOMYFEZASKY-UHFFFAOYSA-N
XLogP8.82
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine with MolForge

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Launch Full Analysis

Related Compounds

Lys01
CID 70673567
trans-(1R,2R)-1-N,2-N-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
CID 9910932
1,3-Cyclohexanediamine,N,N'-bis(7-chloro-4-quinolinyl)-, trans-(9CI)
CID 10478229
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloro-quinolin-4-amine
CID 11995820
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloro-quinolin-4-amine
CID 46929448
N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloro-quinolin-4-amine
CID 46929656
N-(5-nitro-1,2,3,4-tetrahydroacridin-9-yl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
CID 72725438
N,N'-bis(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 221354
N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]propane-1,3-diamine
CID 10765555
N-(7-Chloro-4-quinolinyl)-N'-[2-[(7-chloro-4-quinolinyl)amino]ethyl]-1,2-ethanediamine
CID 10812330
N,N'-bis[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine
CID 21817573
N~1~,N~2~-Bis(7-chloroquinolin-4-yl)propane-1,2-diamine
CID 44307483

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine?
The IUPAC name of 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine (CID 88662820) is 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine.
What is the SMILES notation for 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine?
The canonical SMILES for 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine is CC(N)c1ccccc1.CC(Nc1c([N+](=O)[O-])cnc2ccccc12)c1ccccc1.O=[N+]([O-])c1cnc2ccccc2c1Cl.
What is the InChIKey of 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine?
The InChIKey is RECSOMYFEZASKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.C9H5ClN2O2.C8H11N/c1-12(13-7-3-2-4-8-13)19-17-14-9-5-6-10-15(14)18-11-16(17)20(21)22;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;1-7(9)8-5-3-2-4-6-8/h2-12H,1H3,(H,18,19);1-5H;2-7H,9H2,1H3.
What are the key properties of 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine?
4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine has a molecular weight of 623.11 g/mol, XLogP of 8.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine is sourced from PubChem (CID 88662820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).