N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane

C19H30N2 — CID 174473276

IUPACN-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane
SMILESCC.CN(C)C1=CCC(c2ccccc2NC(C)(C)C)=C1
InChIInChI=1S/C17H24N2.C2H6/c1-17(2,3)18-16-9-7-6-8-15(16)13-10-11-14(12-13)19(4)5;1-2/h6-9,11-12,18H,10H2,1-5H3;1-2H3
InChIKeyYLBMDRJCJXMEHL-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.16
Rot. Bonds3

About N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane

N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane (PubChem CID 174473276) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane
PubChem CID174473276
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC NameN-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane
SMILESCC.CN(C)C1=CCC(c2ccccc2NC(C)(C)C)=C1
InChIInChI=1S/C17H24N2.C2H6/c1-17(2,3)18-16-9-7-6-8-15(16)13-10-11-14(12-13)19(4)5;1-2/h6-9,11-12,18H,10H2,1-5H3;1-2H3
InChIKeyYLBMDRJCJXMEHL-UHFFFAOYSA-N
XLogP5.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane?
The IUPAC name of N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane (CID 174473276) is N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane.
What is the SMILES notation for N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane?
The canonical SMILES for N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane is CC.CN(C)C1=CCC(c2ccccc2NC(C)(C)C)=C1.
What is the InChIKey of N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane?
The InChIKey is YLBMDRJCJXMEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.C2H6/c1-17(2,3)18-16-9-7-6-8-15(16)13-10-11-14(12-13)19(4)5;1-2/h6-9,11-12,18H,10H2,1-5H3;1-2H3.
What are the key properties of N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane?
N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane has a molecular weight of 286.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(dimethylamino)cyclopenta-1,3-dien-1-yl]aniline;ethane is sourced from PubChem (CID 174473276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).