butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene

C38H77N3 — CID 145083775

IUPACbutane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene
SMILESC/C=C(C)\N=C\C.C=C.C=C(C)/C(=C\C=C(/C)NCC(C)C)N1CCC(C)(C)C1.C=C(C)C.CC.CC.CCCC
InChIInChI=1S/C18H32N2.C6H11N.C4H8.C4H10.2C2H6.C2H4/c1-14(2)12-19-16(5)8-9-17(15(3)4)20-11-10-18(6,7)13-20;1-4-6(3)7-5-2;1-4(2)3;1-3-4-2;3*1-2/h8-9,14,19H,3,10-13H2,1-2,4-7H3;4-5H,1-3H3;1H2,2-3H3;3-4H2,1-2H3;2*1-2H3;1-2H2/b16-8+,17-9+;6-4-,7-5+;;;;;
InChIKeyWUBAMWZBCKJTJR-YWKKCHCFSA-N
MW576.06 g/mol
LogP12.57
Rot. Bonds8

About butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene

butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene (PubChem CID 145083775) has the molecular formula C38H77N3 and a molecular weight of 576.06 g/mol. Its IUPAC name is butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene.

Molecular Properties

Compound Namebutane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene
PubChem CID145083775
Molecular FormulaC38H77N3
Molecular Weight576.06 g/mol
Exact Mass575.61
IUPAC Namebutane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene
SMILESC/C=C(C)\N=C\C.C=C.C=C(C)/C(=C\C=C(/C)NCC(C)C)N1CCC(C)(C)C1.C=C(C)C.CC.CC.CCCC
InChIInChI=1S/C18H32N2.C6H11N.C4H8.C4H10.2C2H6.C2H4/c1-14(2)12-19-16(5)8-9-17(15(3)4)20-11-10-18(6,7)13-20;1-4-6(3)7-5-2;1-4(2)3;1-3-4-2;3*1-2/h8-9,14,19H,3,10-13H2,1-2,4-7H3;4-5H,1-3H3;1H2,2-3H3;3-4H2,1-2H3;2*1-2H3;1-2H2/b16-8+,17-9+;6-4-,7-5+;;;;;
InChIKeyWUBAMWZBCKJTJR-YWKKCHCFSA-N
XLogP12.57
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene?
The IUPAC name of butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene (CID 145083775) is butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene.
What is the SMILES notation for butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene?
The canonical SMILES for butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene is C/C=C(C)\N=C\C.C=C.C=C(C)/C(=C\C=C(/C)NCC(C)C)N1CCC(C)(C)C1.C=C(C)C.CC.CC.CCCC.
What is the InChIKey of butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene?
The InChIKey is WUBAMWZBCKJTJR-YWKKCHCFSA-N. The full InChI is InChI=1S/C18H32N2.C6H11N.C4H8.C4H10.2C2H6.C2H4/c1-14(2)12-19-16(5)8-9-17(15(3)4)20-11-10-18(6,7)13-20;1-4-6(3)7-5-2;1-4(2)3;1-3-4-2;3*1-2/h8-9,14,19H,3,10-13H2,1-2,4-7H3;4-5H,1-3H3;1H2,2-3H3;3-4H2,1-2H3;2*1-2H3;1-2H2/b16-8+,17-9+;6-4-,7-5+;;;;;.
What are the key properties of butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene?
butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene has a molecular weight of 576.06 g/mol, XLogP of 12.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[(Z)-but-2-en-2-yl]ethanimine;(2E,4E)-5-(3,3-dimethylpyrrolidin-1-yl)-6-methyl-N-(2-methylpropyl)hepta-2,4,6-trien-2-amine;ethane;ethene;2-methylprop-1-ene is sourced from PubChem (CID 145083775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).