ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane

C21H39N — CID 144677140

IUPACethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane
SMILESC=CC(=C)CNC.CC.CCCCC.CCc1ccccc1
InChIInChI=1S/C8H10.C6H11N.C5H12.C2H6/c1-2-8-6-4-3-5-7-8;1-4-6(2)5-7-3;1-3-5-4-2;1-2/h3-7H,2H2,1H3;4,7H,1-2,5H2,3H3;3-5H2,1-2H3;1-2H3
InChIKeyCXYSDIFKJSCXSB-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.42
Rot. Bonds6

About ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane

ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane (PubChem CID 144677140) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane.

Molecular Properties

Compound Nameethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane
PubChem CID144677140
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Nameethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane
SMILESC=CC(=C)CNC.CC.CCCCC.CCc1ccccc1
InChIInChI=1S/C8H10.C6H11N.C5H12.C2H6/c1-2-8-6-4-3-5-7-8;1-4-6(2)5-7-3;1-3-5-4-2;1-2/h3-7H,2H2,1H3;4,7H,1-2,5H2,3H3;3-5H2,1-2H3;1-2H3
InChIKeyCXYSDIFKJSCXSB-UHFFFAOYSA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 142937087
pentane;prop-2-enylbenzene
CID 90884247
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CID 91199618
ethylcyclodecapentaene
CID 90861705
ethylbenzene;hydrogen peroxide;4-hydroperoxyoct-1-ene
CID 175241821
ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene
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CID 143437465

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane?
The IUPAC name of ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane (CID 144677140) is ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane.
What is the SMILES notation for ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane?
The canonical SMILES for ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane is C=CC(=C)CNC.CC.CCCCC.CCc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane?
The InChIKey is CXYSDIFKJSCXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C6H11N.C5H12.C2H6/c1-2-8-6-4-3-5-7-8;1-4-6(2)5-7-3;1-3-5-4-2;1-2/h3-7H,2H2,1H3;4,7H,1-2,5H2,3H3;3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane?
ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane has a molecular weight of 305.55 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane is sourced from PubChem (CID 144677140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).