N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine

C13H17N — CID 175620211

IUPACN-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine
SMILESC=Nc1ccc(C)cc1[C@@H](C)C(=C)C
InChIInChI=1S/C13H17N/c1-9(2)11(4)12-8-10(3)6-7-13(12)14-5/h6-8,11H,1,5H2,2-4H3/t11-/m0/s1
InChIKeyZQSHNWGQDXEEGE-NSHDSACASA-N
MW187.29 g/mol
LogP4.01
Rot. Bonds3

About N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine

N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine (PubChem CID 175620211) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine.

Molecular Properties

Compound NameN-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine
PubChem CID175620211
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine
SMILESC=Nc1ccc(C)cc1[C@@H](C)C(=C)C
InChIInChI=1S/C13H17N/c1-9(2)11(4)12-8-10(3)6-7-13(12)14-5/h6-8,11H,1,5H2,2-4H3/t11-/m0/s1
InChIKeyZQSHNWGQDXEEGE-NSHDSACASA-N
XLogP4.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine?
The IUPAC name of N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine (CID 175620211) is N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine.
What is the SMILES notation for N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine?
The canonical SMILES for N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine is C=Nc1ccc(C)cc1[C@@H](C)C(=C)C.
What is the InChIKey of N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine?
The InChIKey is ZQSHNWGQDXEEGE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N/c1-9(2)11(4)12-8-10(3)6-7-13(12)14-5/h6-8,11H,1,5H2,2-4H3/t11-/m0/s1.
What are the key properties of N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine?
N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine has a molecular weight of 187.29 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[(2S)-3-methylbut-3-en-2-yl]phenyl]methanimine is sourced from PubChem (CID 175620211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).