9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine

C24H23ClN2O — CID 59705969

IUPAC9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine
SMILESCC/N=c1\ccc2c(-c3ccc(CCl)cc3)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C24H23ClN2O/c1-4-26-18-9-11-20-22(13-18)28-23-14-19(27(2)3)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,4,15H2,1-3H3/b26-18+
InChIKeyYRAJDCILKZHQMI-NLRVBDNBSA-N
MW390.91 g/mol
LogP5.93
Rot. Bonds4

About 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine

9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine (PubChem CID 59705969) has the molecular formula C24H23ClN2O and a molecular weight of 390.91 g/mol. Its IUPAC name is 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine.

Molecular Properties

Compound Name9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine
PubChem CID59705969
Molecular FormulaC24H23ClN2O
Molecular Weight390.91 g/mol
Exact Mass390.15
IUPAC Name9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine
SMILESCC/N=c1\ccc2c(-c3ccc(CCl)cc3)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C24H23ClN2O/c1-4-26-18-9-11-20-22(13-18)28-23-14-19(27(2)3)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,4,15H2,1-3H3/b26-18+
InChIKeyYRAJDCILKZHQMI-NLRVBDNBSA-N
XLogP5.93
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
CID 23758705
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
6-imino-9-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylxanthen-3-amine
CID 23872682
N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine
CID 23758759
acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 175408161
9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine
CID 23845251
6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine
CID 89416018
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate
CID 175407865
1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone
CID 145389230
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373

Frequently Asked Questions

What is the IUPAC name of 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine?
The IUPAC name of 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine (CID 59705969) is 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine.
What is the SMILES notation for 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine?
The canonical SMILES for 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine is CC/N=c1\ccc2c(-c3ccc(CCl)cc3)c3ccc(N(C)C)cc3oc-2c1.
What is the InChIKey of 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine?
The InChIKey is YRAJDCILKZHQMI-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H23ClN2O/c1-4-26-18-9-11-20-22(13-18)28-23-14-19(27(2)3)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,4,15H2,1-3H3/b26-18+.
What are the key properties of 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine?
9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine has a molecular weight of 390.91 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine is sourced from PubChem (CID 59705969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).