4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane

C25H37ClN2O — CID 143070151

IUPAC4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane
SMILESCC.CCCC1C(c2ccc(N)c(Cl)c2)Nc2ccc(C(C)(C)C)cc2C1OC
InChIInChI=1S/C23H31ClN2O.C2H6/c1-6-7-16-21(14-8-10-19(25)18(24)12-14)26-20-11-9-15(23(2,3)4)13-17(20)22(16)27-5;1-2/h8-13,16,21-22,26H,6-7,25H2,1-5H3;1-2H3
InChIKeyLPBQVVZATWGTNQ-UHFFFAOYSA-N
MW417.04 g/mol
LogP7.52
Rot. Bonds4

About 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane

4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane (PubChem CID 143070151) has the molecular formula C25H37ClN2O and a molecular weight of 417.04 g/mol. Its IUPAC name is 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane.

Molecular Properties

Compound Name4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane
PubChem CID143070151
Molecular FormulaC25H37ClN2O
Molecular Weight417.04 g/mol
Exact Mass416.26
IUPAC Name4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane
SMILESCC.CCCC1C(c2ccc(N)c(Cl)c2)Nc2ccc(C(C)(C)C)cc2C1OC
InChIInChI=1S/C23H31ClN2O.C2H6/c1-6-7-16-21(14-8-10-19(25)18(24)12-14)26-20-11-9-15(23(2,3)4)13-17(20)22(16)27-5;1-2/h8-13,16,21-22,26H,6-7,25H2,1-5H3;1-2H3
InChIKeyLPBQVVZATWGTNQ-UHFFFAOYSA-N
XLogP7.52
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane?
The IUPAC name of 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane (CID 143070151) is 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane.
What is the SMILES notation for 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane?
The canonical SMILES for 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane is CC.CCCC1C(c2ccc(N)c(Cl)c2)Nc2ccc(C(C)(C)C)cc2C1OC.
What is the InChIKey of 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane?
The InChIKey is LPBQVVZATWGTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O.C2H6/c1-6-7-16-21(14-8-10-19(25)18(24)12-14)26-20-11-9-15(23(2,3)4)13-17(20)22(16)27-5;1-2/h8-13,16,21-22,26H,6-7,25H2,1-5H3;1-2H3.
What are the key properties of 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane?
4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane has a molecular weight of 417.04 g/mol, XLogP of 7.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-4-methoxy-3-propyl-1,2,3,4-tetrahydroquinolin-2-yl)-2-chloroaniline;ethane is sourced from PubChem (CID 143070151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).