4-methylpentan-2-imine

C6H13N — CID 18426397

IUPAC4-methylpentan-2-imine
SMILES[H]/N=C(\C)CC(C)C
InChIInChI=1S/C6H13N/c1-5(2)4-6(3)7/h5,7H,4H2,1-3H3/b7-6+
InChIKeyKPMOTMJYZHYFEW-VOTSOKGWSA-N
MW99.18 g/mol
LogP2.07
Rot. Bonds2

About 4-methylpentan-2-imine

4-methylpentan-2-imine (PubChem CID 18426397) has the molecular formula C6H13N and a molecular weight of 99.18 g/mol. Its IUPAC name is 4-methylpentan-2-imine.

Molecular Properties

Compound Name4-methylpentan-2-imine
PubChem CID18426397
Molecular FormulaC6H13N
Molecular Weight99.18 g/mol
Exact Mass99.10
IUPAC Name4-methylpentan-2-imine
SMILES[H]/N=C(\C)CC(C)C
InChIInChI=1S/C6H13N/c1-5(2)4-6(3)7/h5,7H,4H2,1-3H3/b7-6+
InChIKeyKPMOTMJYZHYFEW-VOTSOKGWSA-N
XLogP2.07
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
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 4-methylpentan-2-imine?
The IUPAC name of 4-methylpentan-2-imine (CID 18426397) is 4-methylpentan-2-imine.
What is the SMILES notation for 4-methylpentan-2-imine?
The canonical SMILES for 4-methylpentan-2-imine is [H]/N=C(\C)CC(C)C.
What is the InChIKey of 4-methylpentan-2-imine?
The InChIKey is KPMOTMJYZHYFEW-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13N/c1-5(2)4-6(3)7/h5,7H,4H2,1-3H3/b7-6+.
What are the key properties of 4-methylpentan-2-imine?
4-methylpentan-2-imine has a molecular weight of 99.18 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-imine is sourced from PubChem (CID 18426397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).