molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine

C9H21NO — CID 156860772

IUPACmolecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine
SMILESC=C(CC)NCCOC(C)C.[H][H]
InChIInChI=1S/C9H19NO.H2/c1-5-9(4)10-6-7-11-8(2)3;/h8,10H,4-7H2,1-3H3;1H
InChIKeyXIRVRZIIRDTNDV-UHFFFAOYSA-N
MW159.27 g/mol
LogP2.17
Rot. Bonds6

About molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine

molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine (PubChem CID 156860772) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine.

Molecular Properties

Compound Namemolecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine
PubChem CID156860772
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Namemolecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine
SMILESC=C(CC)NCCOC(C)C.[H][H]
InChIInChI=1S/C9H19NO.H2/c1-5-9(4)10-6-7-11-8(2)3;/h8,10H,4-7H2,1-3H3;1H
InChIKeyXIRVRZIIRDTNDV-UHFFFAOYSA-N
XLogP2.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine?
The IUPAC name of molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine (CID 156860772) is molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine.
What is the SMILES notation for molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine?
The canonical SMILES for molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine is C=C(CC)NCCOC(C)C.[H][H].
What is the InChIKey of molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine?
The InChIKey is XIRVRZIIRDTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.H2/c1-5-9(4)10-6-7-11-8(2)3;/h8,10H,4-7H2,1-3H3;1H.
What are the key properties of molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine?
molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine has a molecular weight of 159.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-(2-propan-2-yloxyethyl)but-1-en-2-amine is sourced from PubChem (CID 156860772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).