1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine

C15H30N2O — CID 114264657

IUPAC1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine
SMILESC=CCOC(C)CNC1CCCN(C(C)C)CC1
InChIInChI=1S/C15H30N2O/c1-5-11-18-14(4)12-16-15-7-6-9-17(10-8-15)13(2)3/h5,13-16H,1,6-12H2,2-4H3
InChIKeyVYUQSQUHERPROB-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.43
Rot. Bonds7

About 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine

1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine (PubChem CID 114264657) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine
PubChem CID114264657
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine
SMILESC=CCOC(C)CNC1CCCN(C(C)C)CC1
InChIInChI=1S/C15H30N2O/c1-5-11-18-14(4)12-16-15-7-6-9-17(10-8-15)13(2)3/h5,13-16H,1,6-12H2,2-4H3
InChIKeyVYUQSQUHERPROB-UHFFFAOYSA-N
XLogP2.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine?
The IUPAC name of 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine (CID 114264657) is 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine?
The canonical SMILES for 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine is C=CCOC(C)CNC1CCCN(C(C)C)CC1.
What is the InChIKey of 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine?
The InChIKey is VYUQSQUHERPROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-5-11-18-14(4)12-16-15-7-6-9-17(10-8-15)13(2)3/h5,13-16H,1,6-12H2,2-4H3.
What are the key properties of 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine?
1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine has a molecular weight of 254.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-(2-prop-2-enoxypropyl)azepan-4-amine is sourced from PubChem (CID 114264657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).