[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone

C17H26N2O — CID 65280889

IUPAC[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccccc2CCN)CC1
InChIInChI=1S/C17H26N2O/c1-17(2)9-5-12-19(13-10-17)16(20)15-7-4-3-6-14(15)8-11-18/h3-4,6-7H,5,8-13,18H2,1-2H3
InChIKeyZPGQEHXRANTVMU-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.84
Rot. Bonds3

About [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone

[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65280889) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65280889
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccccc2CCN)CC1
InChIInChI=1S/C17H26N2O/c1-17(2)9-5-12-19(13-10-17)16(20)15-7-4-3-6-14(15)8-11-18/h3-4,6-7H,5,8-13,18H2,1-2H3
InChIKeyZPGQEHXRANTVMU-UHFFFAOYSA-N
XLogP2.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-aminoethyl)phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107219390
[2-(2-aminoethyl)phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495362
(2-aminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62937023
(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711269
[2-(2-aminoethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107217222
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
[2-(2-aminoethyl)phenyl]-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219935
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
[2-(2-aminoethyl)phenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371214
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
2-[2-(aminomethyl)phenoxy]-1-(4,4-dimethylazepan-1-yl)ethanone
CID 65283261

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone (CID 65280889) is [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccccc2CCN)CC1.
What is the InChIKey of [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is ZPGQEHXRANTVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2)9-5-12-19(13-10-17)16(20)15-7-4-3-6-14(15)8-11-18/h3-4,6-7H,5,8-13,18H2,1-2H3.
What are the key properties of [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone?
[2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 274.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65280889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).