1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine

C17H26BrClN2 — CID 66160939

IUPAC1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine
SMILESCCCN1CCCCC(CNC)C1c1cc(Cl)ccc1Br
InChIInChI=1S/C17H26BrClN2/c1-3-9-21-10-5-4-6-13(12-20-2)17(21)15-11-14(19)7-8-16(15)18/h7-8,11,13,17,20H,3-6,9-10,12H2,1-2H3
InChIKeyOADUGSWEGSEYRP-UHFFFAOYSA-N
MW373.77 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine

1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine (PubChem CID 66160939) has the molecular formula C17H26BrClN2 and a molecular weight of 373.77 g/mol. Its IUPAC name is 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine
PubChem CID66160939
Molecular FormulaC17H26BrClN2
Molecular Weight373.77 g/mol
Exact Mass372.10
IUPAC Name1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine
SMILESCCCN1CCCCC(CNC)C1c1cc(Cl)ccc1Br
InChIInChI=1S/C17H26BrClN2/c1-3-9-21-10-5-4-6-13(12-20-2)17(21)15-11-14(19)7-8-16(15)18/h7-8,11,13,17,20H,3-6,9-10,12H2,1-2H3
InChIKeyOADUGSWEGSEYRP-UHFFFAOYSA-N
XLogP4.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(2-bromo-5-chlorophenyl)-1-methylpiperidin-3-yl]methyl]propan-1-amine
CID 66159756
N-[[2-(2-bromo-5-chlorophenyl)-1-methylpiperidin-3-yl]methyl]ethanamine
CID 66159561
1-[2-(4-chloro-2-fluorophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
CID 114866557
1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
CID 105411489
[2-(2-bromo-5-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 66161524
1-[2-(4-chloro-2-fluorophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 114866587
1-[2-(1-ethylpyrazol-4-yl)-1-propylazepan-3-yl]-N-methylmethanamine
CID 103570754
N-methyl-1-[1-propyl-2-(1,3-thiazol-2-yl)azepan-3-yl]methanamine
CID 113373161
1-[2-(3-chloro-5-fluorophenyl)-1-propylpyrrolidin-3-yl]-N-methylmethanamine
CID 114454759
N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine
CID 114866623
1-[2-(3-cyclopropylimidazol-4-yl)-1-propylazepan-3-yl]-N-methylmethanamine
CID 66163144
1-[3-(4-chloro-2-fluorophenyl)-4-propylmorpholin-2-yl]-N-methylmethanamine
CID 114866612

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine (CID 66160939) is 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine is CCCN1CCCCC(CNC)C1c1cc(Cl)ccc1Br.
What is the InChIKey of 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine?
The InChIKey is OADUGSWEGSEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClN2/c1-3-9-21-10-5-4-6-13(12-20-2)17(21)15-11-14(19)7-8-16(15)18/h7-8,11,13,17,20H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine?
1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine has a molecular weight of 373.77 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66160939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).