N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine

C20H20ClN3 — CID 4172043

IUPACN-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine
SMILESCC(C)(C)c1ccc(C=NNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H20ClN3/c1-20(2,3)15-6-4-14(5-7-15)13-23-24-18-10-11-22-19-12-16(21)8-9-17(18)19/h4-13H,1-3H3,(H,22,24)
InChIKeyRCTXPHAFMQRCMD-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.63
Rot. Bonds3

About N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine

N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine (PubChem CID 4172043) has the molecular formula C20H20ClN3 and a molecular weight of 337.85 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine
PubChem CID4172043
Molecular FormulaC20H20ClN3
Molecular Weight337.85 g/mol
Exact Mass337.13
IUPAC NameN-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine
SMILESCC(C)(C)c1ccc(C=NNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H20ClN3/c1-20(2,3)15-6-4-14(5-7-15)13-23-24-18-10-11-22-19-12-16(21)8-9-17(18)19/h4-13H,1-3H3,(H,22,24)
InChIKeyRCTXPHAFMQRCMD-UHFFFAOYSA-N
XLogP5.63
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]quinolin-4-amine
CID 3976117
7-chloro-N-[(E)-(4-nitrophenyl)methylideneamino]quinolin-4-amine
CID 45487017
N-[(E)-(4-chlorophenyl)methylideneamino]-7-methoxyquinolin-4-amine
CID 45481189
7-chloro-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]quinolin-4-amine
CID 6056999
7-chloro-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]quinolin-4-amine
CID 6064369
7-chloro-N-[(E)-(3-fluoro-4-imidazol-1-ylphenyl)methylideneamino]quinolin-4-amine;hydrochloride
CID 172537212
7-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
CID 4083692
N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 86578782
7-chloro-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]quinolin-4-amine
CID 6181870
2-[[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 5113513
7-chloro-N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]quinolin-4-amine
CID 5027998
(E)-N,N'-bis(7-chloroquinolin-4-yl)but-2-ene-1,4-diamine
CID 18933493

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine (CID 4172043) is N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine is CC(C)(C)c1ccc(C=NNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine?
The InChIKey is RCTXPHAFMQRCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3/c1-20(2,3)15-6-4-14(5-7-15)13-23-24-18-10-11-22-19-12-16(21)8-9-17(18)19/h4-13H,1-3H3,(H,22,24).
What are the key properties of N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine?
N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine has a molecular weight of 337.85 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methylideneamino]-7-chloroquinolin-4-amine is sourced from PubChem (CID 4172043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).