2,5,5-trimethylhex-1-en-3-amine

C9H19N — CID 79178820

IUPAC2,5,5-trimethylhex-1-en-3-amine
SMILESC=C(C)C(N)CC(C)(C)C
InChIInChI=1S/C9H19N/c1-7(2)8(10)6-9(3,4)5/h8H,1,6,10H2,2-5H3
InChIKeyXHCSILBRSRQKLP-UHFFFAOYSA-N
MW141.26 g/mol
LogP2.33
Rot. Bonds2

About 2,5,5-trimethylhex-1-en-3-amine

2,5,5-trimethylhex-1-en-3-amine (PubChem CID 79178820) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is 2,5,5-trimethylhex-1-en-3-amine.

Molecular Properties

Compound Name2,5,5-trimethylhex-1-en-3-amine
PubChem CID79178820
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Name2,5,5-trimethylhex-1-en-3-amine
SMILESC=C(C)C(N)CC(C)(C)C
InChIInChI=1S/C9H19N/c1-7(2)8(10)6-9(3,4)5/h8H,1,6,10H2,2-5H3
InChIKeyXHCSILBRSRQKLP-UHFFFAOYSA-N
XLogP2.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylhex-1-en-3-amine?
The IUPAC name of 2,5,5-trimethylhex-1-en-3-amine (CID 79178820) is 2,5,5-trimethylhex-1-en-3-amine.
What is the SMILES notation for 2,5,5-trimethylhex-1-en-3-amine?
The canonical SMILES for 2,5,5-trimethylhex-1-en-3-amine is C=C(C)C(N)CC(C)(C)C.
What is the InChIKey of 2,5,5-trimethylhex-1-en-3-amine?
The InChIKey is XHCSILBRSRQKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N/c1-7(2)8(10)6-9(3,4)5/h8H,1,6,10H2,2-5H3.
What are the key properties of 2,5,5-trimethylhex-1-en-3-amine?
2,5,5-trimethylhex-1-en-3-amine has a molecular weight of 141.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhex-1-en-3-amine is sourced from PubChem (CID 79178820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).