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

C16H30N2O — CID 103072519

IUPAC1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
SMILESC=C(CNC(C)(C)C)CN1CCC(CC)CCC1=O
InChIInChI=1S/C16H30N2O/c1-6-14-7-8-15(19)18(10-9-14)12-13(2)11-17-16(3,4)5/h14,17H,2,6-12H2,1,3-5H3
InChIKeyAMAXUEPKRHJKFP-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.97
Rot. Bonds5

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

1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one (PubChem CID 103072519) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
PubChem CID103072519
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
SMILESC=C(CNC(C)(C)C)CN1CCC(CC)CCC1=O
InChIInChI=1S/C16H30N2O/c1-6-14-7-8-15(19)18(10-9-14)12-13(2)11-17-16(3,4)5/h14,17H,2,6-12H2,1,3-5H3
InChIKeyAMAXUEPKRHJKFP-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.97
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-propylazepan-2-one
CID 103072525
5-propyl-1-[2-(propylaminomethyl)prop-2-enyl]azepan-2-one
CID 103072526
N-tert-butyl-2-[(3-ethylpyrrolidin-1-yl)methyl]prop-2-en-1-amine
CID 103071243
N-tert-butyl-2-[(3-ethylpiperidin-1-yl)methyl]prop-2-en-1-amine
CID 103069411
2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103073122
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one
CID 103072380
1-[2-[(cyclopropylamino)methyl]prop-2-enyl]-5-methylazepan-2-one
CID 103072534
5-ethyl-1-[(2R)-2-hydroxypropyl]azepan-2-one
CID 103935391
5-tert-butyl-1-[2-(chloromethyl)prop-2-enyl]azepan-2-one
CID 103065801
1-[(2R)-2-aminopropyl]-5-ethylazepan-2-one
CID 103934825
1-[2-(chloromethyl)prop-2-enyl]-5-propan-2-ylazepan-2-one
CID 103065800
1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one
CID 103366598

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one (CID 103072519) is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one is C=C(CNC(C)(C)C)CN1CCC(CC)CCC1=O.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one?
The InChIKey is AMAXUEPKRHJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-6-14-7-8-15(19)18(10-9-14)12-13(2)11-17-16(3,4)5/h14,17H,2,6-12H2,1,3-5H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one?
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one has a molecular weight of 266.43 g/mol, XLogP of 2.97, 5 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-ethylazepan-2-one is sourced from PubChem (CID 103072519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).