N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine

C12H21N3 — CID 103071842

IUPACN-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNCC)Cn1ccnc1C(C)C
InChIInChI=1S/C12H21N3/c1-5-13-8-11(4)9-15-7-6-14-12(15)10(2)3/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyOKMTWMZKLBVDBL-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.17
Rot. Bonds6

About N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine

N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103071842) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine
PubChem CID103071842
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNCC)Cn1ccnc1C(C)C
InChIInChI=1S/C12H21N3/c1-5-13-8-11(4)9-15-7-6-14-12(15)10(2)3/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyOKMTWMZKLBVDBL-UHFFFAOYSA-N
XLogP2.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine (CID 103071842) is N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine is C=C(CNCC)Cn1ccnc1C(C)C.
What is the InChIKey of N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is OKMTWMZKLBVDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-5-13-8-11(4)9-15-7-6-14-12(15)10(2)3/h6-7,10,13H,4-5,8-9H2,1-3H3.
What are the key properties of N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-propan-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103071842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).