N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine

C13H22ClN3 — CID 154865378

IUPACN-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine
SMILESCC(C)=CCCC(C)NCc1cnc(Cl)n1C
InChIInChI=1S/C13H22ClN3/c1-10(2)6-5-7-11(3)15-8-12-9-16-13(14)17(12)4/h6,9,11,15H,5,7-8H2,1-4H3
InChIKeyLUUQXMYUROSZTN-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.30
Rot. Bonds6

About N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine

N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine (PubChem CID 154865378) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine
PubChem CID154865378
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine
SMILESCC(C)=CCCC(C)NCc1cnc(Cl)n1C
InChIInChI=1S/C13H22ClN3/c1-10(2)6-5-7-11(3)15-8-12-9-16-13(14)17(12)4/h6,9,11,15H,5,7-8H2,1-4H3
InChIKeyLUUQXMYUROSZTN-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.30
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-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine?
The IUPAC name of N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine (CID 154865378) is N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine.
What is the SMILES notation for N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine?
The canonical SMILES for N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine is CC(C)=CCCC(C)NCc1cnc(Cl)n1C.
What is the InChIKey of N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine?
The InChIKey is LUUQXMYUROSZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-10(2)6-5-7-11(3)15-8-12-9-16-13(14)17(12)4/h6,9,11,15H,5,7-8H2,1-4H3.
What are the key properties of N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine?
N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine has a molecular weight of 255.79 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-methylimidazol-4-yl)methyl]-6-methylhept-5-en-2-amine is sourced from PubChem (CID 154865378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).