N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine

C13H23N3 — CID 79330382

IUPACN-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine
SMILESCCC(=Cc1cncn1C)CNC(C)(C)C
InChIInChI=1S/C13H23N3/c1-6-11(8-15-13(2,3)4)7-12-9-14-10-16(12)5/h7,9-10,15H,6,8H2,1-5H3
InChIKeyKJHSBFWXUZZANY-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.60
Rot. Bonds4

About N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine

N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine (PubChem CID 79330382) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine
PubChem CID79330382
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine
SMILESCCC(=Cc1cncn1C)CNC(C)(C)C
InChIInChI=1S/C13H23N3/c1-6-11(8-15-13(2,3)4)7-12-9-14-10-16(12)5/h7,9-10,15H,6,8H2,1-5H3
InChIKeyKJHSBFWXUZZANY-UHFFFAOYSA-N
XLogP2.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine?
The IUPAC name of N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine (CID 79330382) is N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine is CCC(=Cc1cncn1C)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine?
The InChIKey is KJHSBFWXUZZANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-6-11(8-15-13(2,3)4)7-12-9-14-10-16(12)5/h7,9-10,15H,6,8H2,1-5H3.
What are the key properties of N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine?
N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine has a molecular weight of 221.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-methylimidazol-4-yl)methylidene]butan-1-amine is sourced from PubChem (CID 79330382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).