4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline

C28H34N2O — CID 142036980

IUPAC4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline
SMILESC=C1c2ccccc2C(=O)c2cccc(NCCCC)c21.CC.Cc1ccc(N)cc1
InChIInChI=1S/C19H19NO.C7H9N.C2H6/c1-3-4-12-20-17-11-7-10-16-18(17)13(2)14-8-5-6-9-15(14)19(16)21;1-6-2-4-7(8)5-3-6;1-2/h5-11,20H,2-4,12H2,1H3;2-5H,8H2,1H3;1-2H3
InChIKeyXKTTVMSOFNLMJD-UHFFFAOYSA-N
MW414.59 g/mol
LogP7.11
Rot. Bonds4

About 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline

4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline (PubChem CID 142036980) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline.

Molecular Properties

Compound Name4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline
PubChem CID142036980
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline
SMILESC=C1c2ccccc2C(=O)c2cccc(NCCCC)c21.CC.Cc1ccc(N)cc1
InChIInChI=1S/C19H19NO.C7H9N.C2H6/c1-3-4-12-20-17-11-7-10-16-18(17)13(2)14-8-5-6-9-15(14)19(16)21;1-6-2-4-7(8)5-3-6;1-2/h5-11,20H,2-4,12H2,1H3;2-5H,8H2,1H3;1-2H3
InChIKeyXKTTVMSOFNLMJD-UHFFFAOYSA-N
XLogP7.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
1-amino-5-(3-hydroxypropylamino)anthracene-9,10-dione;propan-1-ol
CID 143008891
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247
N-(9-methylidene-10-oxoanthracen-1-yl)acetamide
CID 138614732
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
4-anilino-10-methylideneanthracen-9-one
CID 56629150
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255
6-chloro-1-(propylamino)anthracene-9,10-dione
CID 21419216

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline?
The IUPAC name of 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline (CID 142036980) is 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline.
What is the SMILES notation for 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline?
The canonical SMILES for 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline is C=C1c2ccccc2C(=O)c2cccc(NCCCC)c21.CC.Cc1ccc(N)cc1.
What is the InChIKey of 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline?
The InChIKey is XKTTVMSOFNLMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO.C7H9N.C2H6/c1-3-4-12-20-17-11-7-10-16-18(17)13(2)14-8-5-6-9-15(14)19(16)21;1-6-2-4-7(8)5-3-6;1-2/h5-11,20H,2-4,12H2,1H3;2-5H,8H2,1H3;1-2H3.
What are the key properties of 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline?
4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline has a molecular weight of 414.59 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-10-methylideneanthracen-9-one;ethane;4-methylaniline is sourced from PubChem (CID 142036980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).