N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine

C23H26ClN7 — CID 71770157

IUPACN-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
SMILESCN(C)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIInChI=1S/C23H26ClN7/c1-23(2,3)31-22(27-28-29-31)21(30(4)5)15-7-6-8-17(13-15)26-19-11-12-25-20-14-16(24)9-10-18(19)20/h6-14,21H,1-5H3,(H,25,26)
InChIKeyHEOUOCCYXBOKGA-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.02
Rot. Bonds5

About N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine

N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 71770157) has the molecular formula C23H26ClN7 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
PubChem CID71770157
Molecular FormulaC23H26ClN7
Molecular Weight435.96 g/mol
Exact Mass435.19
IUPAC NameN-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
SMILESCN(C)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIInChI=1S/C23H26ClN7/c1-23(2,3)31-22(27-28-29-31)21(30(4)5)15-7-6-8-17(13-15)26-19-11-12-25-20-14-16(24)9-10-18(19)20/h6-14,21H,1-5H3,(H,25,26)
InChIKeyHEOUOCCYXBOKGA-UHFFFAOYSA-N
XLogP5.02
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
N'-(2-chloropyrimidin-4-yl)-N-(7-chloro-4-quinolyl)propane-1,3-diamine
CID 71736284
N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
CID 71736286
N'-(2-chloropyrimidin-4-yl)-N-(7-chloro-4-quinolyl)ethane-1,2-diamine
CID 76321598
N-(7-chloro-4-quinolyl)-N'-[4-(1-piperidyl)pyrimidin-2-yl]propane-1,3-diamine
CID 76328769
N'-(4-chloropyrimidin-2-yl)-N-(7-chloro-4-quinolyl)ethane-1,2-diamine
CID 76332441
1-(5-Chloro-2-methyl-phenyl)-4-[(1-cyclohexyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-piperazine
CID 647675
N'-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-N-(7-chloro-4-quinolyl)ethane-1,2-diamine
CID 72205601
N'-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 72725671
N'-[(1-tert-butyltetrazol-5-yl)-(3,4-dichlorophenyl)methyl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 72725672
7-chloro-N-(1H-imidazol-2-ylmethyl)quinolin-4-amine
CID 64532467

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine (CID 71770157) is N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine is CN(C)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C.
What is the InChIKey of N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is HEOUOCCYXBOKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7/c1-23(2,3)31-22(27-28-29-31)21(30(4)5)15-7-6-8-17(13-15)26-19-11-12-25-20-14-16(24)9-10-18(19)20/h6-14,21H,1-5H3,(H,25,26).
What are the key properties of N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 435.96 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-tert-butyltetrazol-5-yl)-(dimethylamino)methyl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 71770157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).