4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one

C16H32N2O3 — CID 103533203

IUPAC4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCOC1CN(C(=O)CCC(CCN)C(C)(C)C)CC1OC
InChIInChI=1S/C16H32N2O3/c1-16(2,3)12(8-9-17)6-7-15(19)18-10-13(20-4)14(11-18)21-5/h12-14H,6-11,17H2,1-5H3
InChIKeyBNJYDLRSZFTUIS-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.65
Rot. Bonds7

About 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one

4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one (PubChem CID 103533203) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one
PubChem CID103533203
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCOC1CN(C(=O)CCC(CCN)C(C)(C)C)CC1OC
InChIInChI=1S/C16H32N2O3/c1-16(2,3)12(8-9-17)6-7-15(19)18-10-13(20-4)14(11-18)21-5/h12-14H,6-11,17H2,1-5H3
InChIKeyBNJYDLRSZFTUIS-UHFFFAOYSA-N
XLogP1.65
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-hydroxy-4-methoxypyrrolidin-1-yl)propan-1-one
CID 121203853
(2S,4S)-1-[4-(2-aminoethyl)-5,5-dimethylhexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714779
4-(2-aminoethyl)-N-[(4-hydroxycyclohexyl)methyl]-5,5-dimethylhexanamide
CID 106135446
1-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)ethanone
CID 103533144
4-(2-aminoethyl)-N-(2-methoxyethoxy)-5,5-dimethylhexanamide
CID 82722451
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 103533251
3-amino-1-[(3S,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496848
3-amino-1-[(3R,4S)-3,4-diethoxypyrrolidin-1-yl]propan-1-one
CID 129496844
4-(2-aminoethyl)-N-(3-hydroxy-4-methoxybutyl)-5,5-dimethylhexanamide
CID 106247393
3-(methoxymethyl)-4,4-dimethylpentan-1-amine
CID 115012519
3-amino-1-[(3R,4R)-3-methoxy-4-pyrazol-1-ylpyrrolidin-1-yl]propan-1-one
CID 129495012

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one (CID 103533203) is 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one is COC1CN(C(=O)CCC(CCN)C(C)(C)C)CC1OC.
What is the InChIKey of 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The InChIKey is BNJYDLRSZFTUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-16(2,3)12(8-9-17)6-7-15(19)18-10-13(20-4)14(11-18)21-5/h12-14H,6-11,17H2,1-5H3.
What are the key properties of 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one has a molecular weight of 300.44 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 103533203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).