N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide

C13H27N3 — CID 90443552

IUPACN-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide
SMILESC=C(C)C/C(=N\C)N(C)CCNC(C)CC
InChIInChI=1S/C13H27N3/c1-7-12(4)15-8-9-16(6)13(14-5)10-11(2)3/h12,15H,2,7-10H2,1,3-6H3/b14-13+
InChIKeyZWZYQTATDZXRLZ-BUHFOSPRSA-N
MW225.38 g/mol
LogP2.30
Rot. Bonds7

About N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide

N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide (PubChem CID 90443552) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide
PubChem CID90443552
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC NameN-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide
SMILESC=C(C)C/C(=N\C)N(C)CCNC(C)CC
InChIInChI=1S/C13H27N3/c1-7-12(4)15-8-9-16(6)13(14-5)10-11(2)3/h12,15H,2,7-10H2,1,3-6H3/b14-13+
InChIKeyZWZYQTATDZXRLZ-BUHFOSPRSA-N
XLogP2.30
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide?
The IUPAC name of N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide (CID 90443552) is N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide.
What is the SMILES notation for N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide?
The canonical SMILES for N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide is C=C(C)C/C(=N\C)N(C)CCNC(C)CC.
What is the InChIKey of N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide?
The InChIKey is ZWZYQTATDZXRLZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H27N3/c1-7-12(4)15-8-9-16(6)13(14-5)10-11(2)3/h12,15H,2,7-10H2,1,3-6H3/b14-13+.
What are the key properties of N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide?
N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide has a molecular weight of 225.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylamino)ethyl]-N,N',3-trimethylbut-3-enimidamide is sourced from PubChem (CID 90443552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).