N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine

C19H25ClN2O2 — CID 155734773

IUPACN-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine
SMILES[H]/N=C/c1cc(Cl)c(C#CCC(C)(C)OC)cc1NC1CCCCO1
InChIInChI=1S/C19H25ClN2O2/c1-19(2,23-3)9-6-7-14-12-17(15(13-21)11-16(14)20)22-18-8-4-5-10-24-18/h11-13,18,21-22H,4-5,8-10H2,1-3H3/b21-13+
InChIKeyWJNYGFYPIUJFJC-FYJGNVAPSA-N
MW348.87 g/mol
LogP4.44
Rot. Bonds5

About N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine

N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine (PubChem CID 155734773) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine
PubChem CID155734773
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC NameN-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine
SMILES[H]/N=C/c1cc(Cl)c(C#CCC(C)(C)OC)cc1NC1CCCCO1
InChIInChI=1S/C19H25ClN2O2/c1-19(2,23-3)9-6-7-14-12-17(15(13-21)11-16(14)20)22-18-8-4-5-10-24-18/h11-13,18,21-22H,4-5,8-10H2,1-3H3/b21-13+
InChIKeyWJNYGFYPIUJFJC-FYJGNVAPSA-N
XLogP4.44
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one
CID 156879532
N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
CID 145193208
6-chloro-3-methanimidoyl-4-[(1-methylazetidin-3-yl)methoxy]-N-(oxan-2-yl)pyridin-2-amine
CID 142525089
ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
CID 145199940
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
CID 139365930
N-(2-chlorophenyl)oxan-2-amine
CID 130014213
(Z)-4-imino-2-(4-methoxy-2-methylphenyl)-3-methyl-N-(oxan-2-yl)but-2-enamide
CID 144623563
N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
CID 155647290
N-[2-[(E)-but-1-enyl]-3-chloro-4-methyl-5-(trifluoromethyl)phenyl]oxan-2-amine
CID 178007200

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine?
The IUPAC name of N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine (CID 155734773) is N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine.
What is the SMILES notation for N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine?
The canonical SMILES for N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine is [H]/N=C/c1cc(Cl)c(C#CCC(C)(C)OC)cc1NC1CCCCO1.
What is the InChIKey of N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine?
The InChIKey is WJNYGFYPIUJFJC-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-19(2,23-3)9-6-7-14-12-17(15(13-21)11-16(14)20)22-18-8-4-5-10-24-18/h11-13,18,21-22H,4-5,8-10H2,1-3H3/b21-13+.
What are the key properties of N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine?
N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine has a molecular weight of 348.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine is sourced from PubChem (CID 155734773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).