2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine

C30H50N2 — CID 156867611

IUPAC2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine
SMILESC=C(C)c1ccc(-c2cc(C(=C)NCCC)ccc2C)nc1.CC.CC.CCC(C)(C)C
InChIInChI=1S/C20H24N2.C6H14.2C2H6/c1-6-11-21-16(5)17-8-7-15(4)19(12-17)20-10-9-18(13-22-20)14(2)3;1-5-6(2,3)4;2*1-2/h7-10,12-13,21H,2,5-6,11H2,1,3-4H3;5H2,1-4H3;2*1-2H3
InChIKeyYSQMUGRYRCRJCS-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.56
Rot. Bonds6

About 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine

2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine (PubChem CID 156867611) has the molecular formula C30H50N2 and a molecular weight of 438.74 g/mol. Its IUPAC name is 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine.

Molecular Properties

Compound Name2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine
PubChem CID156867611
Molecular FormulaC30H50N2
Molecular Weight438.74 g/mol
Exact Mass438.40
IUPAC Name2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine
SMILESC=C(C)c1ccc(-c2cc(C(=C)NCCC)ccc2C)nc1.CC.CC.CCC(C)(C)C
InChIInChI=1S/C20H24N2.C6H14.2C2H6/c1-6-11-21-16(5)17-8-7-15(4)19(12-17)20-10-9-18(13-22-20)14(2)3;1-5-6(2,3)4;2*1-2/h7-10,12-13,21H,2,5-6,11H2,1,3-4H3;5H2,1-4H3;2*1-2H3
InChIKeyYSQMUGRYRCRJCS-UHFFFAOYSA-N
XLogP9.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine?
The IUPAC name of 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine (CID 156867611) is 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine.
What is the SMILES notation for 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine?
The canonical SMILES for 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine is C=C(C)c1ccc(-c2cc(C(=C)NCCC)ccc2C)nc1.CC.CC.CCC(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine?
The InChIKey is YSQMUGRYRCRJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2.C6H14.2C2H6/c1-6-11-21-16(5)17-8-7-15(4)19(12-17)20-10-9-18(13-22-20)14(2)3;1-5-6(2,3)4;2*1-2/h7-10,12-13,21H,2,5-6,11H2,1,3-4H3;5H2,1-4H3;2*1-2H3.
What are the key properties of 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine?
2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine has a molecular weight of 438.74 g/mol, XLogP of 9.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;ethane;N-[1-[4-methyl-3-(5-prop-1-en-2-yl-2-pyridinyl)phenyl]ethenyl]propan-1-amine is sourced from PubChem (CID 156867611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).