N-benzyl-3-methylbutan-2-imine

C12H17N — CID 14363809

IUPACN-benzyl-3-methylbutan-2-imine
SMILESC/C(=N\Cc1ccccc1)C(C)C
InChIInChI=1S/C12H17N/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3/b13-11+
InChIKeyKCDHXVZFQTUJJC-ACCUITESSA-N
MW175.28 g/mol
LogP3.30
Rot. Bonds3

About N-benzyl-3-methylbutan-2-imine

N-benzyl-3-methylbutan-2-imine (PubChem CID 14363809) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is N-benzyl-3-methylbutan-2-imine.

Molecular Properties

Compound NameN-benzyl-3-methylbutan-2-imine
PubChem CID14363809
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC NameN-benzyl-3-methylbutan-2-imine
SMILESC/C(=N\Cc1ccccc1)C(C)C
InChIInChI=1S/C12H17N/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3/b13-11+
InChIKeyKCDHXVZFQTUJJC-ACCUITESSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.30
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-benzyl-3-methylbutan-2-imine?
The IUPAC name of N-benzyl-3-methylbutan-2-imine (CID 14363809) is N-benzyl-3-methylbutan-2-imine.
What is the SMILES notation for N-benzyl-3-methylbutan-2-imine?
The canonical SMILES for N-benzyl-3-methylbutan-2-imine is C/C(=N\Cc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-3-methylbutan-2-imine?
The InChIKey is KCDHXVZFQTUJJC-ACCUITESSA-N. The full InChI is InChI=1S/C12H17N/c1-10(2)11(3)13-9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3/b13-11+.
What are the key properties of N-benzyl-3-methylbutan-2-imine?
N-benzyl-3-methylbutan-2-imine has a molecular weight of 175.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methylbutan-2-imine is sourced from PubChem (CID 14363809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).