hexan-3-imine

C6H13N — CID 44512023

IUPAChexan-3-imine
SMILES[H]/N=C(\CC)CCC
InChIInChI=1S/C6H13N/c1-3-5-6(7)4-2/h7H,3-5H2,1-2H3/b7-6+
InChIKeyDKFPSBUVEPXGOL-VOTSOKGWSA-N
MW99.18 g/mol
LogP2.22
Rot. Bonds3

About hexan-3-imine

hexan-3-imine (PubChem CID 44512023) has the molecular formula C6H13N and a molecular weight of 99.18 g/mol. Its IUPAC name is hexan-3-imine.

Molecular Properties

Compound Namehexan-3-imine
PubChem CID44512023
Molecular FormulaC6H13N
Molecular Weight99.18 g/mol
Exact Mass99.10
IUPAC Namehexan-3-imine
SMILES[H]/N=C(\CC)CCC
InChIInChI=1S/C6H13N/c1-3-5-6(7)4-2/h7H,3-5H2,1-2H3/b7-6+
InChIKeyDKFPSBUVEPXGOL-VOTSOKGWSA-N
XLogP2.22
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.18
LogP ≤ 52.22
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 hexan-3-imine?
The IUPAC name of hexan-3-imine (CID 44512023) is hexan-3-imine.
What is the SMILES notation for hexan-3-imine?
The canonical SMILES for hexan-3-imine is [H]/N=C(\CC)CCC.
What is the InChIKey of hexan-3-imine?
The InChIKey is DKFPSBUVEPXGOL-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13N/c1-3-5-6(7)4-2/h7H,3-5H2,1-2H3/b7-6+.
What are the key properties of hexan-3-imine?
hexan-3-imine has a molecular weight of 99.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-imine is sourced from PubChem (CID 44512023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).