N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine

C16H27N3 — CID 136952967

IUPACN-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine
SMILESCc1c(/C=N/C(C)(C)C)[nH]c(/C=N/C(C)(C)C)c1C
InChIInChI=1S/C16H27N3/c1-11-12(2)14(10-18-16(6,7)8)19-13(11)9-17-15(3,4)5/h9-10,19H,1-8H3/b17-9+,18-10+
InChIKeySWTOSQPLFFXGHT-BEQMOXJMSA-N
MW261.41 g/mol
LogP4.07
Rot. Bonds2

About N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine

N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine (PubChem CID 136952967) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine
PubChem CID136952967
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine
SMILESCc1c(/C=N/C(C)(C)C)[nH]c(/C=N/C(C)(C)C)c1C
InChIInChI=1S/C16H27N3/c1-11-12(2)14(10-18-16(6,7)8)19-13(11)9-17-15(3,4)5/h9-10,19H,1-8H3/b17-9+,18-10+
InChIKeySWTOSQPLFFXGHT-BEQMOXJMSA-N
XLogP4.07
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine?
The IUPAC name of N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine (CID 136952967) is N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine.
What is the SMILES notation for N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine?
The canonical SMILES for N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine is Cc1c(/C=N/C(C)(C)C)[nH]c(/C=N/C(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine?
The InChIKey is SWTOSQPLFFXGHT-BEQMOXJMSA-N. The full InChI is InChI=1S/C16H27N3/c1-11-12(2)14(10-18-16(6,7)8)19-13(11)9-17-15(3,4)5/h9-10,19H,1-8H3/b17-9+,18-10+.
What are the key properties of N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine?
N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine has a molecular weight of 261.41 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[5-(tert-butyliminomethyl)-3,4-dimethyl-1H-pyrrol-2-yl]methanimine is sourced from PubChem (CID 136952967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).