1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one

C17H32N2O — CID 103072525

IUPAC1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
SMILESC=C(CNC(C)(C)C)CN1CCC(CCC)CCC1=O
InChIInChI=1S/C17H32N2O/c1-6-7-15-8-9-16(20)19(11-10-15)13-14(2)12-18-17(3,4)5/h15,18H,2,6-13H2,1,3-5H3
InChIKeyDBQRESIWZZDGAY-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.36
Rot. Bonds6

About 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one

1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one (PubChem CID 103072525) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
PubChem CID103072525
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
SMILESC=C(CNC(C)(C)C)CN1CCC(CCC)CCC1=O
InChIInChI=1S/C17H32N2O/c1-6-7-15-8-9-16(20)19(11-10-15)13-14(2)12-18-17(3,4)5/h15,18H,2,6-13H2,1,3-5H3
InChIKeyDBQRESIWZZDGAY-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
CID 103072519
5-propyl-1-[2-(propylaminomethyl)prop-2-enyl]azepan-2-one
CID 103072526
1-[(2R)-2-hydroxypropyl]-5-propylazepan-2-one
CID 103935393
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one
CID 103072380
N-tert-butyl-2-[(3-ethylpyrrolidin-1-yl)methyl]prop-2-en-1-amine
CID 103071243
1-[2-[(cyclopropylamino)methyl]prop-2-enyl]-5-methylazepan-2-one
CID 103072534
2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile
CID 65257593
1-(3-methylsulfanylpropyl)-5-propylazepan-2-one
CID 103857956
N-tert-butyl-2-[(3-ethylpiperidin-1-yl)methyl]prop-2-en-1-amine
CID 103069411
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
CID 113237956
1-(2-cyclohexyl-2-hydroxyethyl)-5-propylazepan-2-one
CID 104753272

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one (CID 103072525) is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one is C=C(CNC(C)(C)C)CN1CCC(CCC)CCC1=O.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one?
The InChIKey is DBQRESIWZZDGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-6-7-15-8-9-16(20)19(11-10-15)13-14(2)12-18-17(3,4)5/h15,18H,2,6-13H2,1,3-5H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one?
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one has a molecular weight of 280.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one is sourced from PubChem (CID 103072525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).