1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one

C12H20BrNO — CID 131067617

IUPAC1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCC(Br)CC1)C1CC1
InChIInChI=1S/C12H20BrNO/c1-9(10-4-5-10)12(15)14-7-2-3-11(13)6-8-14/h9-11H,2-8H2,1H3
InChIKeyWALPLURQULTXAY-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.81
Rot. Bonds2

About 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one

1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one (PubChem CID 131067617) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one
PubChem CID131067617
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1CCCC(Br)CC1)C1CC1
InChIInChI=1S/C12H20BrNO/c1-9(10-4-5-10)12(15)14-7-2-3-11(13)6-8-14/h9-11H,2-8H2,1H3
InChIKeyWALPLURQULTXAY-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 106839353
1-[3-(1-aminoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one;hydrochloride
CID 119594099
2-(azetidin-3-yl)-1-(4-methylazepan-1-yl)propan-1-one
CID 116677899
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81469316
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83146972
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanoic acid
CID 83147517
4-(2-cyclopropylpropanoyl)piperazine-1-sulfonamide
CID 79506671
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanenitrile
CID 83155007
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83147409
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
CID 83154213
2-[1-(2-cyclopropylpropanoyl)pyrrolidin-3-yl]acetic acid
CID 83147525
2-(azetidin-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 116674207

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one?
The IUPAC name of 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one (CID 131067617) is 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one.
What is the SMILES notation for 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one?
The canonical SMILES for 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one is CC(C(=O)N1CCCC(Br)CC1)C1CC1.
What is the InChIKey of 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one?
The InChIKey is WALPLURQULTXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO/c1-9(10-4-5-10)12(15)14-7-2-3-11(13)6-8-14/h9-11H,2-8H2,1H3.
What are the key properties of 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one?
1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one has a molecular weight of 274.20 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one is sourced from PubChem (CID 131067617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).