1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one

C16H23BrN2O — CID 115275743

IUPAC1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one
SMILESCC1(C)CC(N)CN1C(=O)CCCc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O/c1-16(2)10-14(18)11-19(16)15(20)5-3-4-12-6-8-13(17)9-7-12/h6-9,14H,3-5,10-11,18H2,1-2H3
InChIKeyRKSHHEPAWMYLLP-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.11
Rot. Bonds4

About 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one

1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one (PubChem CID 115275743) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one
PubChem CID115275743
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one
SMILESCC1(C)CC(N)CN1C(=O)CCCc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O/c1-16(2)10-14(18)11-19(16)15(20)5-3-4-12-6-8-13(17)9-7-12/h6-9,14H,3-5,10-11,18H2,1-2H3
InChIKeyRKSHHEPAWMYLLP-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(2-bromophenyl)butan-1-one
CID 115275754
1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-cyclopentylbutan-1-one
CID 115275751
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one
CID 124691223
5-(4-bromophenyl)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]pentan-1-one
CID 55761330
1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one
CID 115276092
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
CID 19772140
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-(4-amino-2,2-dimethylpiperidin-1-yl)butan-1-one
CID 83699578
4-(4-bromophenyl)-N-hydroxybutanamide
CID 139305557
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one
CID 115275087

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one?
The IUPAC name of 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one (CID 115275743) is 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one?
The canonical SMILES for 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one is CC1(C)CC(N)CN1C(=O)CCCc1ccc(Br)cc1.
What is the InChIKey of 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one?
The InChIKey is RKSHHEPAWMYLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-16(2)10-14(18)11-19(16)15(20)5-3-4-12-6-8-13(17)9-7-12/h6-9,14H,3-5,10-11,18H2,1-2H3.
What are the key properties of 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one?
1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 115275743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).