2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate

C38H74BrN3O6 — CID 158049192

IUPAC2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate
SMILESCCN(CC)CCBr.CCN(CC)CCC1(C(=O)O)CCCC1.CCN(CC)CCC1(C(=O)OC)CCCC1.COC(=O)C1CCCC1
InChIInChI=1S/C13H25NO2.C12H23NO2.C7H12O2.C6H14BrN/c1-4-14(5-2)11-10-13(12(15)16-3)8-6-7-9-13;1-3-13(4-2)10-9-12(11(14)15)7-5-6-8-12;1-9-7(8)6-4-2-3-5-6;1-3-8(4-2)6-5-7/h4-11H2,1-3H3;3-10H2,1-2H3,(H,14,15);6H,2-5H2,1H3;3-6H2,1-2H3
InChIKeyFJGUJWVLGXSXBW-UHFFFAOYSA-N
MW748.93 g/mol
LogP7.89
Rot. Bonds17

About 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate

2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate (PubChem CID 158049192) has the molecular formula C38H74BrN3O6 and a molecular weight of 748.93 g/mol. Its IUPAC name is 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate
PubChem CID158049192
Molecular FormulaC38H74BrN3O6
Molecular Weight748.93 g/mol
Exact Mass747.48
IUPAC Name2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate
SMILESCCN(CC)CCBr.CCN(CC)CCC1(C(=O)O)CCCC1.CCN(CC)CCC1(C(=O)OC)CCCC1.COC(=O)C1CCCC1
InChIInChI=1S/C13H25NO2.C12H23NO2.C7H12O2.C6H14BrN/c1-4-14(5-2)11-10-13(12(15)16-3)8-6-7-9-13;1-3-13(4-2)10-9-12(11(14)15)7-5-6-8-12;1-9-7(8)6-4-2-3-5-6;1-3-8(4-2)6-5-7/h4-11H2,1-3H3;3-10H2,1-2H3,(H,14,15);6H,2-5H2,1H3;3-6H2,1-2H3
InChIKeyFJGUJWVLGXSXBW-UHFFFAOYSA-N
XLogP7.89
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
CID 158701514
ethane;methyl cyclohexanecarboxylate
CID 90871014
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 158002762
1-[[2-(diethylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433944
1-[(cyclohexanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 69400249
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
CID 158907172
methyl 4-amino-4-methylcyclodecane-1-carboxylate
CID 155033061
1-(diethylaminomethyl)cyclohexane-1-carboxylic acid
CID 62272290
1-[[3-(diethylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433956
N-(2-bromoethyl)-N,1-diethylcyclopentane-1-carboxamide
CID 80661137
4-(1-methoxycarbonylcyclopentyl)butanoic acid
CID 139435160

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate?
The IUPAC name of 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate (CID 158049192) is 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate is CCN(CC)CCBr.CCN(CC)CCC1(C(=O)O)CCCC1.CCN(CC)CCC1(C(=O)OC)CCCC1.COC(=O)C1CCCC1.
What is the InChIKey of 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate?
The InChIKey is FJGUJWVLGXSXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.C12H23NO2.C7H12O2.C6H14BrN/c1-4-14(5-2)11-10-13(12(15)16-3)8-6-7-9-13;1-3-13(4-2)10-9-12(11(14)15)7-5-6-8-12;1-9-7(8)6-4-2-3-5-6;1-3-8(4-2)6-5-7/h4-11H2,1-3H3;3-10H2,1-2H3,(H,14,15);6H,2-5H2,1H3;3-6H2,1-2H3.
What are the key properties of 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate?
2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate has a molecular weight of 748.93 g/mol, XLogP of 7.89, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-diethylethanamine;1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylic acid;methyl cyclopentanecarboxylate;methyl 1-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 158049192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).