N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine

C12H17N — CID 154694138

IUPACN-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine
SMILESC=NC[C@@H](C)C1=CC=CC(C)C=C1
InChIInChI=1S/C12H17N/c1-10-5-4-6-12(8-7-10)11(2)9-13-3/h4-8,10-11H,3,9H2,1-2H3/t10?,11-/m1/s1
InChIKeyVFNVYZXRYXMCON-RRKGBCIJSA-N
MW175.27 g/mol
LogP3.01
Rot. Bonds3

About N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine

N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine (PubChem CID 154694138) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine.

Molecular Properties

Compound NameN-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine
PubChem CID154694138
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC NameN-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine
SMILESC=NC[C@@H](C)C1=CC=CC(C)C=C1
InChIInChI=1S/C12H17N/c1-10-5-4-6-12(8-7-10)11(2)9-13-3/h4-8,10-11H,3,9H2,1-2H3/t10?,11-/m1/s1
InChIKeyVFNVYZXRYXMCON-RRKGBCIJSA-N
XLogP3.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine?
The IUPAC name of N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine (CID 154694138) is N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine.
What is the SMILES notation for N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine?
The canonical SMILES for N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine is C=NC[C@@H](C)C1=CC=CC(C)C=C1.
What is the InChIKey of N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine?
The InChIKey is VFNVYZXRYXMCON-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H17N/c1-10-5-4-6-12(8-7-10)11(2)9-13-3/h4-8,10-11H,3,9H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine?
N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine has a molecular weight of 175.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(5-methylcyclohepta-1,3,6-trien-1-yl)propyl]methanimine is sourced from PubChem (CID 154694138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).