[4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine

C12H18N2 — CID 155118491

IUPAC[4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine
SMILES[H]/N=C/c1c(C(C)(C)C)c[nH]c1/C=C\C
InChIInChI=1S/C12H18N2/c1-5-6-11-9(7-13)10(8-14-11)12(2,3)4/h5-8,13-14H,1-4H3/b6-5-,13-7+
InChIKeyRJIPFJFDMBPTBK-RKOYKYSNSA-N
MW190.29 g/mol
LogP3.34
Rot. Bonds2

About [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine

[4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine (PubChem CID 155118491) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine.

Molecular Properties

Compound Name[4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine
PubChem CID155118491
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name[4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine
SMILES[H]/N=C/c1c(C(C)(C)C)c[nH]c1/C=C\C
InChIInChI=1S/C12H18N2/c1-5-6-11-9(7-13)10(8-14-11)12(2,3)4/h5-8,13-14H,1-4H3/b6-5-,13-7+
InChIKeyRJIPFJFDMBPTBK-RKOYKYSNSA-N
XLogP3.34
TPSA39.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine?
The IUPAC name of [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine (CID 155118491) is [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine.
What is the SMILES notation for [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine?
The canonical SMILES for [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine is [H]/N=C/c1c(C(C)(C)C)c[nH]c1/C=C\C.
What is the InChIKey of [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine?
The InChIKey is RJIPFJFDMBPTBK-RKOYKYSNSA-N. The full InChI is InChI=1S/C12H18N2/c1-5-6-11-9(7-13)10(8-14-11)12(2,3)4/h5-8,13-14H,1-4H3/b6-5-,13-7+.
What are the key properties of [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine?
[4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine has a molecular weight of 190.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methanimine is sourced from PubChem (CID 155118491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).